2-[(1R,5S)-5-hydroxy-2-(3-hydroxyoctyl)-1-methylcyclopent-2-en-1-yl]acetic acid

C16H28O4 — CID 18636580

IUPAC2-[(1R,5S)-5-hydroxy-2-(3-hydroxyoctyl)-1-methylcyclopent-2-en-1-yl]acetic acid
SMILESCCCCCC(O)CCC1=CC[C@H](O)[C@]1(C)CC(=O)O
InChIInChI=1S/C16H28O4/c1-3-4-5-6-13(17)9-7-12-8-10-14(18)16(12,2)11-15(19)20/h8,13-14,17-18H,3-7,9-11H2,1-2H3,(H,19,20)/t13?,14-,16+/m0/s1
InChIKeyBLGXZBYANBCXSE-JGKCFBKVSA-N
MW284.40 g/mol
LogP2.88
Rot. Bonds9

About 2-[(1R,5S)-5-hydroxy-2-(3-hydroxyoctyl)-1-methylcyclopent-2-en-1-yl]acetic acid

2-[(1R,5S)-5-hydroxy-2-(3-hydroxyoctyl)-1-methylcyclopent-2-en-1-yl]acetic acid (PubChem CID 18636580) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-[(1R,5S)-5-hydroxy-2-(3-hydroxyoctyl)-1-methylcyclopent-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5S)-5-hydroxy-2-(3-hydroxyoctyl)-1-methylcyclopent-2-en-1-yl]acetic acid
PubChem CID18636580
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name2-[(1R,5S)-5-hydroxy-2-(3-hydroxyoctyl)-1-methylcyclopent-2-en-1-yl]acetic acid
SMILESCCCCCC(O)CCC1=CC[C@H](O)[C@]1(C)CC(=O)O
InChIInChI=1S/C16H28O4/c1-3-4-5-6-13(17)9-7-12-8-10-14(18)16(12,2)11-15(19)20/h8,13-14,17-18H,3-7,9-11H2,1-2H3,(H,19,20)/t13?,14-,16+/m0/s1
InChIKeyBLGXZBYANBCXSE-JGKCFBKVSA-N
XLogP2.88
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.88
H-Bond Donors ≤ 53
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-2-(3-hydroxyoctyl)-1-methylcyclopent-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1R,5S)-5-hydroxy-2-(3-hydroxyoctyl)-1-methylcyclopent-2-en-1-yl]acetic acid (CID 18636580) is 2-[(1R,5S)-5-hydroxy-2-(3-hydroxyoctyl)-1-methylcyclopent-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R,5S)-5-hydroxy-2-(3-hydroxyoctyl)-1-methylcyclopent-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1R,5S)-5-hydroxy-2-(3-hydroxyoctyl)-1-methylcyclopent-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-2-(3-hydroxyoctyl)-1-methylcyclopent-2-en-1-yl]acetic acid?
The InChIKey is BLGXZBYANBCXSE-JGKCFBKVSA-N. The full InChI is InChI=1S/C16H28O4/c1-3-4-5-6-13(17)9-7-12-8-10-14(18)16(12,2)11-15(19)20/h8,13-14,17-18H,3-7,9-11H2,1-2H3,(H,19,20)/t13?,14-,16+/m0/s1.
What are the key properties of 2-[(1R,5S)-5-hydroxy-2-(3-hydroxyoctyl)-1-methylcyclopent-2-en-1-yl]acetic acid?
2-[(1R,5S)-5-hydroxy-2-(3-hydroxyoctyl)-1-methylcyclopent-2-en-1-yl]acetic acid has a molecular weight of 284.40 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-5-hydroxy-2-(3-hydroxyoctyl)-1-methylcyclopent-2-en-1-yl]acetic acid is sourced from PubChem (CID 18636580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).