3-methylpentadeca-2,14-dienoic acid

C16H28O2 — CID 54228685

IUPAC3-methylpentadeca-2,14-dienoic acid
SMILESC=CCCCCCCCCCCC(C)=CC(=O)O
InChIInChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-15(2)14-16(17)18/h3,14H,1,4-13H2,2H3,(H,17,18)
InChIKeyQHQXZSWFNFXGRI-UHFFFAOYSA-N
MW252.40 g/mol
LogP5.10
Rot. Bonds12

About 3-methylpentadeca-2,14-dienoic acid

3-methylpentadeca-2,14-dienoic acid (PubChem CID 54228685) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 3-methylpentadeca-2,14-dienoic acid.

Molecular Properties

Compound Name3-methylpentadeca-2,14-dienoic acid
PubChem CID54228685
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name3-methylpentadeca-2,14-dienoic acid
SMILESC=CCCCCCCCCCCC(C)=CC(=O)O
InChIInChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-15(2)14-16(17)18/h3,14H,1,4-13H2,2H3,(H,17,18)
InChIKeyQHQXZSWFNFXGRI-UHFFFAOYSA-N
XLogP5.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.40
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

11-methyltrideca-1,11-diene
CID 139774754
tritriacont-32-enoic acid
CID 54063641
octadec-17-enoic acid
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nonadec-18-enoic acid
CID 543857
hept-6-enoic acid;undec-10-enoic acid
CID 87675195
3,12-dimethyltridec-2-enoic acid
CID 54254777
(1E)-2-methylocta-1,7-dien-1-ol
CID 88908688
tricosa-1,22-dien-12-one
CID 86210796
(Z)-4-(but-3-enylamino)-3-methylbut-2-enoic acid
CID 103266314
(Z)-2-methyl-3-non-8-enylbut-2-enedioic acid
CID 71719769
alumane;undec-10-enoic acid;hydrochloride
CID 175378056
acetic acid;oct-1-ene
CID 159976970

Frequently Asked Questions

What is the IUPAC name of 3-methylpentadeca-2,14-dienoic acid?
The IUPAC name of 3-methylpentadeca-2,14-dienoic acid (CID 54228685) is 3-methylpentadeca-2,14-dienoic acid.
What is the SMILES notation for 3-methylpentadeca-2,14-dienoic acid?
The canonical SMILES for 3-methylpentadeca-2,14-dienoic acid is C=CCCCCCCCCCCC(C)=CC(=O)O.
What is the InChIKey of 3-methylpentadeca-2,14-dienoic acid?
The InChIKey is QHQXZSWFNFXGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-15(2)14-16(17)18/h3,14H,1,4-13H2,2H3,(H,17,18).
What are the key properties of 3-methylpentadeca-2,14-dienoic acid?
3-methylpentadeca-2,14-dienoic acid has a molecular weight of 252.40 g/mol, XLogP of 5.10, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentadeca-2,14-dienoic acid is sourced from PubChem (CID 54228685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).