2-[(1R,5S)-5-hydroxy-1-methyl-2-(3-oxooctyl)cyclopent-2-en-1-yl]acetic acid

C16H26O4 — CID 18636542

IUPAC2-[(1R,5S)-5-hydroxy-1-methyl-2-(3-oxooctyl)cyclopent-2-en-1-yl]acetic acid
SMILESCCCCCC(=O)CCC1=CC[C@H](O)[C@]1(C)CC(=O)O
InChIInChI=1S/C16H26O4/c1-3-4-5-6-13(17)9-7-12-8-10-14(18)16(12,2)11-15(19)20/h8,14,18H,3-7,9-11H2,1-2H3,(H,19,20)/t14-,16+/m0/s1
InChIKeyAHPQCLAKHKOAHP-GOEBONIOSA-N
MW282.38 g/mol
LogP3.09
Rot. Bonds9

About 2-[(1R,5S)-5-hydroxy-1-methyl-2-(3-oxooctyl)cyclopent-2-en-1-yl]acetic acid

2-[(1R,5S)-5-hydroxy-1-methyl-2-(3-oxooctyl)cyclopent-2-en-1-yl]acetic acid (PubChem CID 18636542) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-[(1R,5S)-5-hydroxy-1-methyl-2-(3-oxooctyl)cyclopent-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5S)-5-hydroxy-1-methyl-2-(3-oxooctyl)cyclopent-2-en-1-yl]acetic acid
PubChem CID18636542
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name2-[(1R,5S)-5-hydroxy-1-methyl-2-(3-oxooctyl)cyclopent-2-en-1-yl]acetic acid
SMILESCCCCCC(=O)CCC1=CC[C@H](O)[C@]1(C)CC(=O)O
InChIInChI=1S/C16H26O4/c1-3-4-5-6-13(17)9-7-12-8-10-14(18)16(12,2)11-15(19)20/h8,14,18H,3-7,9-11H2,1-2H3,(H,19,20)/t14-,16+/m0/s1
InChIKeyAHPQCLAKHKOAHP-GOEBONIOSA-N
XLogP3.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-5-hydroxy-1-methyl-2-(3-oxooctyl)cyclopent-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1R,5S)-5-hydroxy-1-methyl-2-(3-oxooctyl)cyclopent-2-en-1-yl]acetic acid (CID 18636542) is 2-[(1R,5S)-5-hydroxy-1-methyl-2-(3-oxooctyl)cyclopent-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R,5S)-5-hydroxy-1-methyl-2-(3-oxooctyl)cyclopent-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1R,5S)-5-hydroxy-1-methyl-2-(3-oxooctyl)cyclopent-2-en-1-yl]acetic acid is CCCCCC(=O)CCC1=CC[C@H](O)[C@]1(C)CC(=O)O.
What is the InChIKey of 2-[(1R,5S)-5-hydroxy-1-methyl-2-(3-oxooctyl)cyclopent-2-en-1-yl]acetic acid?
The InChIKey is AHPQCLAKHKOAHP-GOEBONIOSA-N. The full InChI is InChI=1S/C16H26O4/c1-3-4-5-6-13(17)9-7-12-8-10-14(18)16(12,2)11-15(19)20/h8,14,18H,3-7,9-11H2,1-2H3,(H,19,20)/t14-,16+/m0/s1.
What are the key properties of 2-[(1R,5S)-5-hydroxy-1-methyl-2-(3-oxooctyl)cyclopent-2-en-1-yl]acetic acid?
2-[(1R,5S)-5-hydroxy-1-methyl-2-(3-oxooctyl)cyclopent-2-en-1-yl]acetic acid has a molecular weight of 282.38 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-5-hydroxy-1-methyl-2-(3-oxooctyl)cyclopent-2-en-1-yl]acetic acid is sourced from PubChem (CID 18636542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).