2-[5-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-yl]acetic acid

C8H12O4 — CID 19836124

IUPAC2-[5-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-yl]acetic acid
SMILESO=C(O)CC1C(CO)=CCC1O
InChIInChI=1S/C8H12O4/c9-4-5-1-2-7(10)6(5)3-8(11)12/h1,6-7,9-10H,2-4H2,(H,11,12)
InChIKeyYCMANXNWPJYVIL-UHFFFAOYSA-N
MW172.18 g/mol
LogP-0.24
Rot. Bonds3

About 2-[5-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-yl]acetic acid

2-[5-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-yl]acetic acid (PubChem CID 19836124) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-[5-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-yl]acetic acid
PubChem CID19836124
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-[5-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-yl]acetic acid
SMILESO=C(O)CC1C(CO)=CCC1O
InChIInChI=1S/C8H12O4/c9-4-5-1-2-7(10)6(5)3-8(11)12/h1,6-7,9-10H,2-4H2,(H,11,12)
InChIKeyYCMANXNWPJYVIL-UHFFFAOYSA-N
XLogP-0.24
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.24
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-[5-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-yl]acetic acid?
The IUPAC name of 2-[5-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-yl]acetic acid (CID 19836124) is 2-[5-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[5-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[5-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-yl]acetic acid is O=C(O)CC1C(CO)=CCC1O.
What is the InChIKey of 2-[5-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-yl]acetic acid?
The InChIKey is YCMANXNWPJYVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c9-4-5-1-2-7(10)6(5)3-8(11)12/h1,6-7,9-10H,2-4H2,(H,11,12).
What are the key properties of 2-[5-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-yl]acetic acid?
2-[5-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-yl]acetic acid has a molecular weight of 172.18 g/mol, XLogP of -0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-yl]acetic acid is sourced from PubChem (CID 19836124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).