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

C21H36O4 — CID 54549087

IUPAC2-hydroxy-7-[(1R)-1-methyl-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid
SMILESCCCCCCCCC1=CCC(=O)[C@]1(C)CCCCCC(O)C(=O)O
InChIInChI=1S/C21H36O4/c1-3-4-5-6-7-9-12-17-14-15-19(23)21(17,2)16-11-8-10-13-18(22)20(24)25/h14,18,22H,3-13,15-16H2,1-2H3,(H,24,25)/t18?,21-/m1/s1
InChIKeyZIQJVKMAFMZAKR-BDPMCISCSA-N
MW352.52 g/mol
LogP5.04
Rot. Bonds14

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

2-hydroxy-7-[(1R)-1-methyl-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid (PubChem CID 54549087) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 2-hydroxy-7-[(1R)-1-methyl-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid.

Molecular Properties

Compound Name2-hydroxy-7-[(1R)-1-methyl-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid
PubChem CID54549087
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name2-hydroxy-7-[(1R)-1-methyl-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid
SMILESCCCCCCCCC1=CCC(=O)[C@]1(C)CCCCCC(O)C(=O)O
InChIInChI=1S/C21H36O4/c1-3-4-5-6-7-9-12-17-14-15-19(23)21(17,2)16-11-8-10-13-18(22)20(24)25/h14,18,22H,3-13,15-16H2,1-2H3,(H,24,25)/t18?,21-/m1/s1
InChIKeyZIQJVKMAFMZAKR-BDPMCISCSA-N
XLogP5.04
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.04
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

2-hydroxydecanoic acid
CID 161255514
(2R)-2-hydroxydecanoic acid
CID 13144006
2-hydroxytridecanoic acid
CID 5282901
2-hydroxyoctadecanoic acid
CID 87724091
2-hydroxytetradecanoic acid;titanium
CID 174290276
2-hydroxyheptanoic acid
CID 2750949
sodium;hydride;2-hydroxynonanoic acid
CID 175073840
2-hydroxy-7-[(1R,2R)-1-methyl-2-(3-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 54382796
(2R)-2-hydroxyhexanoic acid
CID 6995511
2-hydroxyoctadecanoic acid;propane-1,2-diol
CID 87070694
2-hydroxyoctadecanoic acid;octadecanoic acid
CID 87989363
(E)-2-hydroxydocos-13-enoic acid
CID 18923931

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-7-[(1R)-1-methyl-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid?
The IUPAC name of 2-hydroxy-7-[(1R)-1-methyl-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid (CID 54549087) is 2-hydroxy-7-[(1R)-1-methyl-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid.
What is the SMILES notation for 2-hydroxy-7-[(1R)-1-methyl-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid?
The canonical SMILES for 2-hydroxy-7-[(1R)-1-methyl-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid is CCCCCCCCC1=CCC(=O)[C@]1(C)CCCCCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-7-[(1R)-1-methyl-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid?
The InChIKey is ZIQJVKMAFMZAKR-BDPMCISCSA-N. The full InChI is InChI=1S/C21H36O4/c1-3-4-5-6-7-9-12-17-14-15-19(23)21(17,2)16-11-8-10-13-18(22)20(24)25/h14,18,22H,3-13,15-16H2,1-2H3,(H,24,25)/t18?,21-/m1/s1.
What are the key properties of 2-hydroxy-7-[(1R)-1-methyl-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid?
2-hydroxy-7-[(1R)-1-methyl-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid has a molecular weight of 352.52 g/mol, XLogP of 5.04, 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)-1-methyl-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid is sourced from PubChem (CID 54549087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).