2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenoxybutyl)cyclopent-2-en-1-yl]acetic acid

C18H24O5 — CID 19836106

IUPAC2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenoxybutyl)cyclopent-2-en-1-yl]acetic acid
SMILESCC(O)(CCC1=CCC(O)C1CC(=O)O)COc1ccccc1
InChIInChI=1S/C18H24O5/c1-18(22,12-23-14-5-3-2-4-6-14)10-9-13-7-8-16(19)15(13)11-17(20)21/h2-7,15-16,19,22H,8-12H2,1H3,(H,20,21)
InChIKeyDZRKFIHKTAUZKN-UHFFFAOYSA-N
MW320.38 g/mol
LogP2.38
Rot. Bonds8

About 2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenoxybutyl)cyclopent-2-en-1-yl]acetic acid

2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenoxybutyl)cyclopent-2-en-1-yl]acetic acid (PubChem CID 19836106) has the molecular formula C18H24O5 and a molecular weight of 320.38 g/mol. Its IUPAC name is 2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenoxybutyl)cyclopent-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenoxybutyl)cyclopent-2-en-1-yl]acetic acid
PubChem CID19836106
Molecular FormulaC18H24O5
Molecular Weight320.38 g/mol
Exact Mass320.16
IUPAC Name2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenoxybutyl)cyclopent-2-en-1-yl]acetic acid
SMILESCC(O)(CCC1=CCC(O)C1CC(=O)O)COc1ccccc1
InChIInChI=1S/C18H24O5/c1-18(22,12-23-14-5-3-2-4-6-14)10-9-13-7-8-16(19)15(13)11-17(20)21/h2-7,15-16,19,22H,8-12H2,1H3,(H,20,21)
InChIKeyDZRKFIHKTAUZKN-UHFFFAOYSA-N
XLogP2.38
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenoxybutyl)cyclopent-2-en-1-yl]acetic acid?
The IUPAC name of 2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenoxybutyl)cyclopent-2-en-1-yl]acetic acid (CID 19836106) is 2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenoxybutyl)cyclopent-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenoxybutyl)cyclopent-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenoxybutyl)cyclopent-2-en-1-yl]acetic acid is CC(O)(CCC1=CCC(O)C1CC(=O)O)COc1ccccc1.
What is the InChIKey of 2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenoxybutyl)cyclopent-2-en-1-yl]acetic acid?
The InChIKey is DZRKFIHKTAUZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-18(22,12-23-14-5-3-2-4-6-14)10-9-13-7-8-16(19)15(13)11-17(20)21/h2-7,15-16,19,22H,8-12H2,1H3,(H,20,21).
What are the key properties of 2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenoxybutyl)cyclopent-2-en-1-yl]acetic acid?
2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenoxybutyl)cyclopent-2-en-1-yl]acetic acid has a molecular weight of 320.38 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenoxybutyl)cyclopent-2-en-1-yl]acetic acid is sourced from PubChem (CID 19836106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).