2-[6-[(1R,5S)-5-[(3S)-3-hydroxyoctyl]cyclopent-2-en-1-yl]hex-1-enyl]oxirane-2-carboxylic acid

C22H36O4 — CID 54428680

IUPAC2-[6-[(1R,5S)-5-[(3S)-3-hydroxyoctyl]cyclopent-2-en-1-yl]hex-1-enyl]oxirane-2-carboxylic acid
SMILESCCCCC[C@H](O)CC[C@H]1CC=C[C@@H]1CCCCC=CC1(C(=O)O)CO1
InChIInChI=1S/C22H36O4/c1-2-3-6-13-20(23)15-14-19-12-9-11-18(19)10-7-4-5-8-16-22(17-26-22)21(24)25/h8-9,11,16,18-20,23H,2-7,10,12-15,17H2,1H3,(H,24,25)/t18-,19+,20-,22?/m0/s1
InChIKeyWFYIFUYCQCUASD-KIVGGJHMSA-N
MW364.53 g/mol
LogP4.87
Rot. Bonds14

About 2-[6-[(1R,5S)-5-[(3S)-3-hydroxyoctyl]cyclopent-2-en-1-yl]hex-1-enyl]oxirane-2-carboxylic acid

2-[6-[(1R,5S)-5-[(3S)-3-hydroxyoctyl]cyclopent-2-en-1-yl]hex-1-enyl]oxirane-2-carboxylic acid (PubChem CID 54428680) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 2-[6-[(1R,5S)-5-[(3S)-3-hydroxyoctyl]cyclopent-2-en-1-yl]hex-1-enyl]oxirane-2-carboxylic acid.

Molecular Properties

Compound Name2-[6-[(1R,5S)-5-[(3S)-3-hydroxyoctyl]cyclopent-2-en-1-yl]hex-1-enyl]oxirane-2-carboxylic acid
PubChem CID54428680
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name2-[6-[(1R,5S)-5-[(3S)-3-hydroxyoctyl]cyclopent-2-en-1-yl]hex-1-enyl]oxirane-2-carboxylic acid
SMILESCCCCC[C@H](O)CC[C@H]1CC=C[C@@H]1CCCCC=CC1(C(=O)O)CO1
InChIInChI=1S/C22H36O4/c1-2-3-6-13-20(23)15-14-19-12-9-11-18(19)10-7-4-5-8-16-22(17-26-22)21(24)25/h8-9,11,16,18-20,23H,2-7,10,12-15,17H2,1H3,(H,24,25)/t18-,19+,20-,22?/m0/s1
InChIKeyWFYIFUYCQCUASD-KIVGGJHMSA-N
XLogP4.87
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-acetyl-3-[(Z)-9-hydroxypentadec-6-enyl]oxirane-2-carboxylic acid
CID 175028894
5-hydroxy-7-[(1R,2S)-2-[(E)-oct-1-enyl]cyclopentyl]heptanoic acid
CID 154418264
(Z)-8-[(1R,2R,5R)-3-[(3S)-3-hydroxyoctyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]oct-6-enoic acid
CID 59915121
[2-hydroxy-8-[(1S,2R)-2-[(4R)-4-methyldec-1-enyl]cyclopent-3-en-1-yl]octyl] acetate
CID 54361412
14-hydroxyicos-2-enoic acid
CID 54225996
octacos-21-en-10-ol
CID 163011476
8-[(1S,2S)-2-deca-1,5-dienylcyclopent-3-en-1-yl]octane-1,2-diol
CID 54523599
2-ethoxy-12-hydroxyoctadeca-2,4-dienoic acid
CID 174868733
ethyl 7-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]hept-2-enoate
CID 54373050
14-hydroxydotriacont-20-enoic acid
CID 168720018
(Z)-8-hydroxytetracos-15-enoic acid
CID 161317669
acetic acid;(13E)-hexadeca-13,15-dien-6-ol
CID 175333798

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1R,5S)-5-[(3S)-3-hydroxyoctyl]cyclopent-2-en-1-yl]hex-1-enyl]oxirane-2-carboxylic acid?
The IUPAC name of 2-[6-[(1R,5S)-5-[(3S)-3-hydroxyoctyl]cyclopent-2-en-1-yl]hex-1-enyl]oxirane-2-carboxylic acid (CID 54428680) is 2-[6-[(1R,5S)-5-[(3S)-3-hydroxyoctyl]cyclopent-2-en-1-yl]hex-1-enyl]oxirane-2-carboxylic acid.
What is the SMILES notation for 2-[6-[(1R,5S)-5-[(3S)-3-hydroxyoctyl]cyclopent-2-en-1-yl]hex-1-enyl]oxirane-2-carboxylic acid?
The canonical SMILES for 2-[6-[(1R,5S)-5-[(3S)-3-hydroxyoctyl]cyclopent-2-en-1-yl]hex-1-enyl]oxirane-2-carboxylic acid is CCCCC[C@H](O)CC[C@H]1CC=C[C@@H]1CCCCC=CC1(C(=O)O)CO1.
What is the InChIKey of 2-[6-[(1R,5S)-5-[(3S)-3-hydroxyoctyl]cyclopent-2-en-1-yl]hex-1-enyl]oxirane-2-carboxylic acid?
The InChIKey is WFYIFUYCQCUASD-KIVGGJHMSA-N. The full InChI is InChI=1S/C22H36O4/c1-2-3-6-13-20(23)15-14-19-12-9-11-18(19)10-7-4-5-8-16-22(17-26-22)21(24)25/h8-9,11,16,18-20,23H,2-7,10,12-15,17H2,1H3,(H,24,25)/t18-,19+,20-,22?/m0/s1.
What are the key properties of 2-[6-[(1R,5S)-5-[(3S)-3-hydroxyoctyl]cyclopent-2-en-1-yl]hex-1-enyl]oxirane-2-carboxylic acid?
2-[6-[(1R,5S)-5-[(3S)-3-hydroxyoctyl]cyclopent-2-en-1-yl]hex-1-enyl]oxirane-2-carboxylic acid has a molecular weight of 364.53 g/mol, XLogP of 4.87, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(1R,5S)-5-[(3S)-3-hydroxyoctyl]cyclopent-2-en-1-yl]hex-1-enyl]oxirane-2-carboxylic acid is sourced from PubChem (CID 54428680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).