7-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid

C24H36O4 — CID 5310998

IUPAC7-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCCCC(O)c1ccc(C2CCC(=O)C2CCCCCCC(=O)O)cc1
InChIInChI=1S/C24H36O4/c1-2-3-6-10-22(25)19-14-12-18(13-15-19)20-16-17-23(26)21(20)9-7-4-5-8-11-24(27)28/h12-15,20-22,25H,2-11,16-17H2,1H3,(H,27,28)
InChIKeyXMQKDOCUWFCMEJ-UHFFFAOYSA-N
MW388.55 g/mol
LogP5.79
Rot. Bonds13

About 7-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid

7-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 5310998) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is 7-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID5310998
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name7-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCCCC(O)c1ccc(C2CCC(=O)C2CCCCCCC(=O)O)cc1
InChIInChI=1S/C24H36O4/c1-2-3-6-10-22(25)19-14-12-18(13-15-19)20-16-17-23(26)21(20)9-7-4-5-8-11-24(27)28/h12-15,20-22,25H,2-11,16-17H2,1H3,(H,27,28)
InChIKeyXMQKDOCUWFCMEJ-UHFFFAOYSA-N
XLogP5.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid (CID 5310998) is 7-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid is CCCCCC(O)c1ccc(C2CCC(=O)C2CCCCCCC(=O)O)cc1.
What is the InChIKey of 7-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is XMQKDOCUWFCMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O4/c1-2-3-6-10-22(25)19-14-12-18(13-15-19)20-16-17-23(26)21(20)9-7-4-5-8-11-24(27)28/h12-15,20-22,25H,2-11,16-17H2,1H3,(H,27,28).
What are the key properties of 7-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid?
7-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 388.55 g/mol, XLogP of 5.79, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 5310998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).