4-[4-[(1E,3E,5S)-5-hydroxydeca-1,3-dienyl]cyclohexyl]butanoic acid

C20H34O3 — CID 163099177

IUPAC4-[4-[(1E,3E,5S)-5-hydroxydeca-1,3-dienyl]cyclohexyl]butanoic acid
SMILESCCCCC[C@H](O)/C=C/C=C/C1CCC(CCCC(=O)O)CC1
InChIInChI=1S/C20H34O3/c1-2-3-4-10-19(21)11-6-5-8-17-13-15-18(16-14-17)9-7-12-20(22)23/h5-6,8,11,17-19,21H,2-4,7,9-10,12-16H2,1H3,(H,22,23)/b8-5+,11-6+/t17?,18?,19-/m0/s1
InChIKeyFHVGNOGWCPWWCB-CAXTXHQYSA-N
MW322.49 g/mol
LogP5.10
Rot. Bonds11

About 4-[4-[(1E,3E,5S)-5-hydroxydeca-1,3-dienyl]cyclohexyl]butanoic acid

4-[4-[(1E,3E,5S)-5-hydroxydeca-1,3-dienyl]cyclohexyl]butanoic acid (PubChem CID 163099177) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 4-[4-[(1E,3E,5S)-5-hydroxydeca-1,3-dienyl]cyclohexyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[(1E,3E,5S)-5-hydroxydeca-1,3-dienyl]cyclohexyl]butanoic acid
PubChem CID163099177
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name4-[4-[(1E,3E,5S)-5-hydroxydeca-1,3-dienyl]cyclohexyl]butanoic acid
SMILESCCCCC[C@H](O)/C=C/C=C/C1CCC(CCCC(=O)O)CC1
InChIInChI=1S/C20H34O3/c1-2-3-4-10-19(21)11-6-5-8-17-13-15-18(16-14-17)9-7-12-20(22)23/h5-6,8,11,17-19,21H,2-4,7,9-10,12-16H2,1H3,(H,22,23)/b8-5+,11-6+/t17?,18?,19-/m0/s1
InChIKeyFHVGNOGWCPWWCB-CAXTXHQYSA-N
XLogP5.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.10
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'}

Analyze 4-[4-[(1E,3E,5S)-5-hydroxydeca-1,3-dienyl]cyclohexyl]butanoic acid with MolForge

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Related Compounds

(5S,6Z,8E,10E,12R)-5,12-dihydroxyicosa-6,8,10-trienoic acid
CID 14753472
(6E,8Z,10S)-10-hydroxypentadeca-6,8-dienoic acid
CID 124636388
(7Z,9Z,11E)-6-hydroxy-13-methyloctadeca-7,9,11-trienoic acid
CID 90059451
(E,10R,13S)-10,13-dihydroxyicos-11-enoic acid
CID 10020286
(E,8R,11S)-8,11-dihydroxyoctadec-9-enoic acid
CID 10448375
(Z)-7,10-dihydroxyoctadec-8-enoic acid
CID 56776194
(E,10S,13S)-10,13-dihydroxyicos-11-enoic acid
CID 10315363
(10Z,12E,14R)-14-hydroxynonadeca-10,12-dienoic acid
CID 125480190
(6E,8E,10E,12E)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoic acid
CID 5353726
(9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid
CID 170924408
(11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid
CID 87507613
(15S)-15-hydroxyicosa-11,13-dienoic acid
CID 6610219

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1E,3E,5S)-5-hydroxydeca-1,3-dienyl]cyclohexyl]butanoic acid?
The IUPAC name of 4-[4-[(1E,3E,5S)-5-hydroxydeca-1,3-dienyl]cyclohexyl]butanoic acid (CID 163099177) is 4-[4-[(1E,3E,5S)-5-hydroxydeca-1,3-dienyl]cyclohexyl]butanoic acid.
What is the SMILES notation for 4-[4-[(1E,3E,5S)-5-hydroxydeca-1,3-dienyl]cyclohexyl]butanoic acid?
The canonical SMILES for 4-[4-[(1E,3E,5S)-5-hydroxydeca-1,3-dienyl]cyclohexyl]butanoic acid is CCCCC[C@H](O)/C=C/C=C/C1CCC(CCCC(=O)O)CC1.
What is the InChIKey of 4-[4-[(1E,3E,5S)-5-hydroxydeca-1,3-dienyl]cyclohexyl]butanoic acid?
The InChIKey is FHVGNOGWCPWWCB-CAXTXHQYSA-N. The full InChI is InChI=1S/C20H34O3/c1-2-3-4-10-19(21)11-6-5-8-17-13-15-18(16-14-17)9-7-12-20(22)23/h5-6,8,11,17-19,21H,2-4,7,9-10,12-16H2,1H3,(H,22,23)/b8-5+,11-6+/t17?,18?,19-/m0/s1.
What are the key properties of 4-[4-[(1E,3E,5S)-5-hydroxydeca-1,3-dienyl]cyclohexyl]butanoic acid?
4-[4-[(1E,3E,5S)-5-hydroxydeca-1,3-dienyl]cyclohexyl]butanoic acid has a molecular weight of 322.49 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1E,3E,5S)-5-hydroxydeca-1,3-dienyl]cyclohexyl]butanoic acid is sourced from PubChem (CID 163099177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).