6-[4-(3-hydroxyoct-1-enyl)phenyl]hex-5-enoic acid

C20H28O3 — CID 74011646

IUPAC6-[4-(3-hydroxyoct-1-enyl)phenyl]hex-5-enoic acid
SMILESCCCCCC(O)C=Cc1ccc(C=CCCCC(=O)O)cc1
InChIInChI=1S/C20H28O3/c1-2-3-5-9-19(21)16-15-18-13-11-17(12-14-18)8-6-4-7-10-20(22)23/h6,8,11-16,19,21H,2-5,7,9-10H2,1H3,(H,22,23)
InChIKeyJXCUHMROKZENBV-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.91
Rot. Bonds11

About 6-[4-(3-hydroxyoct-1-enyl)phenyl]hex-5-enoic acid

6-[4-(3-hydroxyoct-1-enyl)phenyl]hex-5-enoic acid (PubChem CID 74011646) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 6-[4-(3-hydroxyoct-1-enyl)phenyl]hex-5-enoic acid.

Molecular Properties

Compound Name6-[4-(3-hydroxyoct-1-enyl)phenyl]hex-5-enoic acid
PubChem CID74011646
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name6-[4-(3-hydroxyoct-1-enyl)phenyl]hex-5-enoic acid
SMILESCCCCCC(O)C=Cc1ccc(C=CCCCC(=O)O)cc1
InChIInChI=1S/C20H28O3/c1-2-3-5-9-19(21)16-15-18-13-11-17(12-14-18)8-6-4-7-10-20(22)23/h6,8,11-16,19,21H,2-5,7,9-10H2,1H3,(H,22,23)
InChIKeyJXCUHMROKZENBV-UHFFFAOYSA-N
XLogP4.91
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E,13R)-13-hydroxyoctadec-11-enoic acid
CID 56935869
(Z,16R)-16-hydroxyhenicos-14-enoic acid
CID 11439238
(E,12R)-12-hydroxyheptadec-10-enoic acid
CID 129382398
(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
(5E,8E,11E,14E)-16-hydroxyicosa-5,8,11,14-tetraenoic acid
CID 22398295
3-[4-[(E)-non-1-enyl]phenyl]propanoic acid
CID 67913718
(6E,8Z,10S)-10-hydroxypentadeca-6,8-dienoic acid
CID 124636388
(E,10R,13S)-10,13-dihydroxyicos-11-enoic acid
CID 10020286
(Z)-7,10-dihydroxyoctadec-8-enoic acid
CID 56776194
(E,8R,11S)-8,11-dihydroxyoctadec-9-enoic acid
CID 10448375
(E,10S,13S)-10,13-dihydroxyicos-11-enoic acid
CID 10315363

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-hydroxyoct-1-enyl)phenyl]hex-5-enoic acid?
The IUPAC name of 6-[4-(3-hydroxyoct-1-enyl)phenyl]hex-5-enoic acid (CID 74011646) is 6-[4-(3-hydroxyoct-1-enyl)phenyl]hex-5-enoic acid.
What is the SMILES notation for 6-[4-(3-hydroxyoct-1-enyl)phenyl]hex-5-enoic acid?
The canonical SMILES for 6-[4-(3-hydroxyoct-1-enyl)phenyl]hex-5-enoic acid is CCCCCC(O)C=Cc1ccc(C=CCCCC(=O)O)cc1.
What is the InChIKey of 6-[4-(3-hydroxyoct-1-enyl)phenyl]hex-5-enoic acid?
The InChIKey is JXCUHMROKZENBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-2-3-5-9-19(21)16-15-18-13-11-17(12-14-18)8-6-4-7-10-20(22)23/h6,8,11-16,19,21H,2-5,7,9-10H2,1H3,(H,22,23).
What are the key properties of 6-[4-(3-hydroxyoct-1-enyl)phenyl]hex-5-enoic acid?
6-[4-(3-hydroxyoct-1-enyl)phenyl]hex-5-enoic acid has a molecular weight of 316.44 g/mol, XLogP of 4.91, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-hydroxyoct-1-enyl)phenyl]hex-5-enoic acid is sourced from PubChem (CID 74011646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).