2-[2-(9-hydroxytetradeca-5,7-dienyl)-4-propan-2-ylcyclohexyl]acetic acid

C25H44O3 — CID 162955495

IUPAC2-[2-(9-hydroxytetradeca-5,7-dienyl)-4-propan-2-ylcyclohexyl]acetic acid
SMILESCCCCCC(O)C=CC=CCCCCC1CC(C(C)C)CCC1CC(=O)O
InChIInChI=1S/C25H44O3/c1-4-5-10-14-24(26)15-12-9-7-6-8-11-13-22-18-21(20(2)3)16-17-23(22)19-25(27)28/h7,9,12,15,20-24,26H,4-6,8,10-11,13-14,16-19H2,1-3H3,(H,27,28)
InChIKeyJROGKFQGORWLPH-UHFFFAOYSA-N
MW392.62 g/mol
LogP6.76
Rot. Bonds14

About 2-[2-(9-hydroxytetradeca-5,7-dienyl)-4-propan-2-ylcyclohexyl]acetic acid

2-[2-(9-hydroxytetradeca-5,7-dienyl)-4-propan-2-ylcyclohexyl]acetic acid (PubChem CID 162955495) has the molecular formula C25H44O3 and a molecular weight of 392.62 g/mol. Its IUPAC name is 2-[2-(9-hydroxytetradeca-5,7-dienyl)-4-propan-2-ylcyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[2-(9-hydroxytetradeca-5,7-dienyl)-4-propan-2-ylcyclohexyl]acetic acid
PubChem CID162955495
Molecular FormulaC25H44O3
Molecular Weight392.62 g/mol
Exact Mass392.33
IUPAC Name2-[2-(9-hydroxytetradeca-5,7-dienyl)-4-propan-2-ylcyclohexyl]acetic acid
SMILESCCCCCC(O)C=CC=CCCCCC1CC(C(C)C)CCC1CC(=O)O
InChIInChI=1S/C25H44O3/c1-4-5-10-14-24(26)15-12-9-7-6-8-11-13-22-18-21(20(2)3)16-17-23(22)19-25(27)28/h7,9,12,15,20-24,26H,4-6,8,10-11,13-14,16-19H2,1-3H3,(H,27,28)
InChIKeyJROGKFQGORWLPH-UHFFFAOYSA-N
XLogP6.76
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.62
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6S,7E,9Z)-12-[(1R,2R)-2-pentylcyclopropyl]dodeca-7,9-dien-6-ol
CID 59125700
(6R,7E,9Z)-12-[(1S,2R)-2-pentylcyclopropyl]dodeca-7,9-dien-6-ol
CID 59125701
(6E,8Z,10S)-10-hydroxypentadeca-6,8-dienoic acid
CID 124636388
(15S)-15-hydroxyicosa-11,13-dienoic acid
CID 6610219
(10Z,12E,14R)-14-hydroxynonadeca-10,12-dienoic acid
CID 125480190
(9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid
CID 170924408
(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoic acid
CID 5283165
(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid
CID 5283141
(5Z,8Z,10E,12S)-12-hydroxyicosa-5,8,10-trienoic acid
CID 10087517
methyl (9E,11E,13S)-13-hydroxyoctacosa-9,11-dienoate
CID 101242423
methyl (9E,11E,13R)-13-hydroxyoctadeca-9,11-dienoate
CID 35027784
(5S,6Z,8E,12R,14Z)-5,12-dihydroxyicosa-6,8,14-trienoic acid
CID 102066671

Frequently Asked Questions

What is the IUPAC name of 2-[2-(9-hydroxytetradeca-5,7-dienyl)-4-propan-2-ylcyclohexyl]acetic acid?
The IUPAC name of 2-[2-(9-hydroxytetradeca-5,7-dienyl)-4-propan-2-ylcyclohexyl]acetic acid (CID 162955495) is 2-[2-(9-hydroxytetradeca-5,7-dienyl)-4-propan-2-ylcyclohexyl]acetic acid.
What is the SMILES notation for 2-[2-(9-hydroxytetradeca-5,7-dienyl)-4-propan-2-ylcyclohexyl]acetic acid?
The canonical SMILES for 2-[2-(9-hydroxytetradeca-5,7-dienyl)-4-propan-2-ylcyclohexyl]acetic acid is CCCCCC(O)C=CC=CCCCCC1CC(C(C)C)CCC1CC(=O)O.
What is the InChIKey of 2-[2-(9-hydroxytetradeca-5,7-dienyl)-4-propan-2-ylcyclohexyl]acetic acid?
The InChIKey is JROGKFQGORWLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O3/c1-4-5-10-14-24(26)15-12-9-7-6-8-11-13-22-18-21(20(2)3)16-17-23(22)19-25(27)28/h7,9,12,15,20-24,26H,4-6,8,10-11,13-14,16-19H2,1-3H3,(H,27,28).
What are the key properties of 2-[2-(9-hydroxytetradeca-5,7-dienyl)-4-propan-2-ylcyclohexyl]acetic acid?
2-[2-(9-hydroxytetradeca-5,7-dienyl)-4-propan-2-ylcyclohexyl]acetic acid has a molecular weight of 392.62 g/mol, XLogP of 6.76, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(9-hydroxytetradeca-5,7-dienyl)-4-propan-2-ylcyclohexyl]acetic acid is sourced from PubChem (CID 162955495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).