2-hydroxy-7-[(1R)-2-(4-methyloctyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid

C21H36O4 — CID 57042160

IUPAC2-hydroxy-7-[(1R)-2-(4-methyloctyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid
SMILESCCCCC(C)CCCC1=CCC(=O)[C@@H]1CCCCCC(O)C(=O)O
InChIInChI=1S/C21H36O4/c1-3-4-9-16(2)10-8-11-17-14-15-19(22)18(17)12-6-5-7-13-20(23)21(24)25/h14,16,18,20,23H,3-13,15H2,1-2H3,(H,24,25)/t16?,18-,20?/m1/s1
InChIKeyOQXKPKTYUUCYQS-KGXSXCIVSA-N
MW352.52 g/mol
LogP4.89
Rot. Bonds14

About 2-hydroxy-7-[(1R)-2-(4-methyloctyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid

2-hydroxy-7-[(1R)-2-(4-methyloctyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid (PubChem CID 57042160) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 2-hydroxy-7-[(1R)-2-(4-methyloctyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid.

Molecular Properties

Compound Name2-hydroxy-7-[(1R)-2-(4-methyloctyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid
PubChem CID57042160
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name2-hydroxy-7-[(1R)-2-(4-methyloctyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid
SMILESCCCCC(C)CCCC1=CCC(=O)[C@@H]1CCCCCC(O)C(=O)O
InChIInChI=1S/C21H36O4/c1-3-4-9-16(2)10-8-11-17-14-15-19(22)18(17)12-6-5-7-13-20(23)21(24)25/h14,16,18,20,23H,3-13,15H2,1-2H3,(H,24,25)/t16?,18-,20?/m1/s1
InChIKeyOQXKPKTYUUCYQS-KGXSXCIVSA-N
XLogP4.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.89
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'}

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Related Compounds

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Ebelactone B
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Ebelactone A
CID 6436820
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2,3-Dihydroxypropyl 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate
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prostaglandin C1(1-)
CID 45266617
methyl (Z,2S)-2-[(1R)-1-hydroxy-2-oxopropyl]octadec-9-enoate
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(3S)-4-[(E,2S,6R,8S,9R,10R)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one
CID 145975908
7-[2-(3-Hydroxyoct-1-enyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid
CID 3388728
[(2S)-2,3-dihydroxypropyl] 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate
CID 162866371
(1S,2R,14S)-2,14-dihydroxy-5,11-dimethyl-8-propan-2-ylidenecyclotetradeca-4,10-diene-1-carboxylic acid
CID 162891009
(1S,2R,4Z,10E,14S)-2,14-dihydroxy-5,11-dimethyl-8-propan-2-ylidenecyclotetradeca-4,10-diene-1-carboxylic acid
CID 163188368

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-7-[(1R)-2-(4-methyloctyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid?
The IUPAC name of 2-hydroxy-7-[(1R)-2-(4-methyloctyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid (CID 57042160) is 2-hydroxy-7-[(1R)-2-(4-methyloctyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid.
What is the SMILES notation for 2-hydroxy-7-[(1R)-2-(4-methyloctyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid?
The canonical SMILES for 2-hydroxy-7-[(1R)-2-(4-methyloctyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid is CCCCC(C)CCCC1=CCC(=O)[C@@H]1CCCCCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-7-[(1R)-2-(4-methyloctyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid?
The InChIKey is OQXKPKTYUUCYQS-KGXSXCIVSA-N. The full InChI is InChI=1S/C21H36O4/c1-3-4-9-16(2)10-8-11-17-14-15-19(22)18(17)12-6-5-7-13-20(23)21(24)25/h14,16,18,20,23H,3-13,15H2,1-2H3,(H,24,25)/t16?,18-,20?/m1/s1.
What are the key properties of 2-hydroxy-7-[(1R)-2-(4-methyloctyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid?
2-hydroxy-7-[(1R)-2-(4-methyloctyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid has a molecular weight of 352.52 g/mol, XLogP of 4.89, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-7-[(1R)-2-(4-methyloctyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid is sourced from PubChem (CID 57042160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).