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

C17H28O4 — CID 18636577

IUPAC2-[(1R,5S)-2-(3-cyclohexyl-3-hydroxypropyl)-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid
SMILESC[C@@]1(CC(=O)O)C(CCC(O)C2CCCCC2)=CC[C@@H]1O
InChIInChI=1S/C17H28O4/c1-17(11-16(20)21)13(8-10-15(17)19)7-9-14(18)12-5-3-2-4-6-12/h8,12,14-15,18-19H,2-7,9-11H2,1H3,(H,20,21)/t14?,15-,17+/m0/s1
InChIKeyZMPMAUZQZACGBK-IGGKNEPZSA-N
MW296.41 g/mol
LogP2.88
Rot. Bonds6

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

2-[(1R,5S)-2-(3-cyclohexyl-3-hydroxypropyl)-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid (PubChem CID 18636577) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-[(1R,5S)-2-(3-cyclohexyl-3-hydroxypropyl)-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5S)-2-(3-cyclohexyl-3-hydroxypropyl)-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid
PubChem CID18636577
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name2-[(1R,5S)-2-(3-cyclohexyl-3-hydroxypropyl)-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid
SMILESC[C@@]1(CC(=O)O)C(CCC(O)C2CCCCC2)=CC[C@@H]1O
InChIInChI=1S/C17H28O4/c1-17(11-16(20)21)13(8-10-15(17)19)7-9-14(18)12-5-3-2-4-6-12/h8,12,14-15,18-19H,2-7,9-11H2,1H3,(H,20,21)/t14?,15-,17+/m0/s1
InChIKeyZMPMAUZQZACGBK-IGGKNEPZSA-N
XLogP2.88
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-2-(3-cyclohexyl-3-hydroxypropyl)-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1R,5S)-2-(3-cyclohexyl-3-hydroxypropyl)-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid (CID 18636577) is 2-[(1R,5S)-2-(3-cyclohexyl-3-hydroxypropyl)-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R,5S)-2-(3-cyclohexyl-3-hydroxypropyl)-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1R,5S)-2-(3-cyclohexyl-3-hydroxypropyl)-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid is C[C@@]1(CC(=O)O)C(CCC(O)C2CCCCC2)=CC[C@@H]1O.
What is the InChIKey of 2-[(1R,5S)-2-(3-cyclohexyl-3-hydroxypropyl)-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid?
The InChIKey is ZMPMAUZQZACGBK-IGGKNEPZSA-N. The full InChI is InChI=1S/C17H28O4/c1-17(11-16(20)21)13(8-10-15(17)19)7-9-14(18)12-5-3-2-4-6-12/h8,12,14-15,18-19H,2-7,9-11H2,1H3,(H,20,21)/t14?,15-,17+/m0/s1.
What are the key properties of 2-[(1R,5S)-2-(3-cyclohexyl-3-hydroxypropyl)-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid?
2-[(1R,5S)-2-(3-cyclohexyl-3-hydroxypropyl)-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid has a molecular weight of 296.41 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-2-(3-cyclohexyl-3-hydroxypropyl)-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid is sourced from PubChem (CID 18636577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).