octadeca-2,11,13-trienoic acid

C18H30O2 — CID 173322272

IUPACoctadeca-2,11,13-trienoic acid
SMILESCCCCC=CC=CCCCCCCCC=CC(=O)O
InChIInChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-8,16-17H,2-4,9-15H2,1H3,(H,19,20)
InChIKeyBRWBHQSTAISNHH-UHFFFAOYSA-N
MW278.44 g/mol
LogP5.66
Rot. Bonds13

About octadeca-2,11,13-trienoic acid

octadeca-2,11,13-trienoic acid (PubChem CID 173322272) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is octadeca-2,11,13-trienoic acid.

Molecular Properties

Compound Nameoctadeca-2,11,13-trienoic acid
PubChem CID173322272
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Nameoctadeca-2,11,13-trienoic acid
SMILESCCCCC=CC=CCCCCCCCC=CC(=O)O
InChIInChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-8,16-17H,2-4,9-15H2,1H3,(H,19,20)
InChIKeyBRWBHQSTAISNHH-UHFFFAOYSA-N
XLogP5.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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(2E,4E)-undeca-2,4-dienoic acid
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triaconta-2,4-dienoic acid
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(2E,4E)-icosa-2,4-dienoic acid
CID 11483665
pentadeca-2,4-dienoic acid
CID 54493784
bis(heptadec-2-enoic acid);zinc
CID 172555643
icosa-2,11-dienoic acid
CID 54537818
icosa-2,12-dienoic acid
CID 174301675
octadec-2-enoic acid;hydrochloride
CID 175477245
alumane;hexadec-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of octadeca-2,11,13-trienoic acid?
The IUPAC name of octadeca-2,11,13-trienoic acid (CID 173322272) is octadeca-2,11,13-trienoic acid.
What is the SMILES notation for octadeca-2,11,13-trienoic acid?
The canonical SMILES for octadeca-2,11,13-trienoic acid is CCCCC=CC=CCCCCCCCC=CC(=O)O.
What is the InChIKey of octadeca-2,11,13-trienoic acid?
The InChIKey is BRWBHQSTAISNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-8,16-17H,2-4,9-15H2,1H3,(H,19,20).
What are the key properties of octadeca-2,11,13-trienoic acid?
octadeca-2,11,13-trienoic acid has a molecular weight of 278.44 g/mol, XLogP of 5.66, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octadeca-2,11,13-trienoic acid is sourced from PubChem (CID 173322272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).