trans-13-Octadecenoic acid

trans-13-Octadecenoic acid
Compound Structure:
Synonyms: 4-[[2-chloro-4-[2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid
Compound ID: NMPC-1545
PubChem ID:

4203930
Molecular Formula: C18H34O2
Canonical SMILES: CCCCC=CCCCCCCCCCCCC(=O)O
InChIKey: BDLLSHRIFPDGQB-AATRIKPKSA-N
About the compound:

(13E)-octadecenoic acid is an octadecenoic acid with a trans-double bond at position C-13. It has a role as a human metabolite. It is a fatty acid 18:1 and an octadecenoic acid.

GHS Hazard Statements

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

282.5 g/mol

XLogP3

7.2

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

2

Rotatable Bond Count

15

Exact Mass

282.255880323 g/mol

Monoisotopic Mass

282.255880323 g/mol

Topological Polar Surface Area

37.3Ų

Heavy Atom Count

20

Formal Charge

0

Complexity

234

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

1

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source:PubChem
Source Species: Plumbago zeylanica
Ximenia americana
Napoleonaea imperialis
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