14,14-dimethylpentadeca-4,8,12-trienoic acid

C17H28O2 — CID 141431302

IUPAC14,14-dimethylpentadeca-4,8,12-trienoic acid
SMILESCC(C)(C)C=CCCC=CCCC=CCCC(=O)O
InChIInChI=1S/C17H28O2/c1-17(2,3)15-13-11-9-7-5-4-6-8-10-12-14-16(18)19/h5,7-8,10,13,15H,4,6,9,11-12,14H2,1-3H3,(H,18,19)
InChIKeyIZWTYHIBYPMUQO-UHFFFAOYSA-N
MW264.41 g/mol
LogP5.13
Rot. Bonds9

About 14,14-dimethylpentadeca-4,8,12-trienoic acid

14,14-dimethylpentadeca-4,8,12-trienoic acid (PubChem CID 141431302) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 14,14-dimethylpentadeca-4,8,12-trienoic acid.

Molecular Properties

Compound Name14,14-dimethylpentadeca-4,8,12-trienoic acid
PubChem CID141431302
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name14,14-dimethylpentadeca-4,8,12-trienoic acid
SMILESCC(C)(C)C=CCCC=CCCC=CCCC(=O)O
InChIInChI=1S/C17H28O2/c1-17(2,3)15-13-11-9-7-5-4-6-8-10-12-14-16(18)19/h5,7-8,10,13,15H,4,6,9,11-12,14H2,1-3H3,(H,18,19)
InChIKeyIZWTYHIBYPMUQO-UHFFFAOYSA-N
XLogP5.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.41
LogP ≤ 55.13
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'}

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Frequently Asked Questions

What is the IUPAC name of 14,14-dimethylpentadeca-4,8,12-trienoic acid?
The IUPAC name of 14,14-dimethylpentadeca-4,8,12-trienoic acid (CID 141431302) is 14,14-dimethylpentadeca-4,8,12-trienoic acid.
What is the SMILES notation for 14,14-dimethylpentadeca-4,8,12-trienoic acid?
The canonical SMILES for 14,14-dimethylpentadeca-4,8,12-trienoic acid is CC(C)(C)C=CCCC=CCCC=CCCC(=O)O.
What is the InChIKey of 14,14-dimethylpentadeca-4,8,12-trienoic acid?
The InChIKey is IZWTYHIBYPMUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-17(2,3)15-13-11-9-7-5-4-6-8-10-12-14-16(18)19/h5,7-8,10,13,15H,4,6,9,11-12,14H2,1-3H3,(H,18,19).
What are the key properties of 14,14-dimethylpentadeca-4,8,12-trienoic acid?
14,14-dimethylpentadeca-4,8,12-trienoic acid has a molecular weight of 264.41 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dimethylpentadeca-4,8,12-trienoic acid is sourced from PubChem (CID 141431302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).