2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-methylcyclopent-3-en-1-ol

C9H16O3 — CID 85352809

IUPAC2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-methylcyclopent-3-en-1-ol
SMILESCC1=C(CO)C(CCO)C(O)C1
InChIInChI=1S/C9H16O3/c1-6-4-9(12)7(2-3-10)8(6)5-11/h7,9-12H,2-5H2,1H3
InChIKeyWUSPNVLGDGOZEV-UHFFFAOYSA-N
MW172.22 g/mol
LogP0.06
Rot. Bonds3

About 2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-methylcyclopent-3-en-1-ol

2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-methylcyclopent-3-en-1-ol (PubChem CID 85352809) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-methylcyclopent-3-en-1-ol.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-methylcyclopent-3-en-1-ol
PubChem CID85352809
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-methylcyclopent-3-en-1-ol
SMILESCC1=C(CO)C(CCO)C(O)C1
InChIInChI=1S/C9H16O3/c1-6-4-9(12)7(2-3-10)8(6)5-11/h7,9-12H,2-5H2,1H3
InChIKeyWUSPNVLGDGOZEV-UHFFFAOYSA-N
XLogP0.06
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.06
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-(2-hydroxyethyl)-3-(hydroxymethyl)-4-methylcyclopent-3-en-1-ol?
The IUPAC name of 2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-methylcyclopent-3-en-1-ol (CID 85352809) is 2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-methylcyclopent-3-en-1-ol.
What is the SMILES notation for 2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-methylcyclopent-3-en-1-ol?
The canonical SMILES for 2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-methylcyclopent-3-en-1-ol is CC1=C(CO)C(CCO)C(O)C1.
What is the InChIKey of 2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-methylcyclopent-3-en-1-ol?
The InChIKey is WUSPNVLGDGOZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-6-4-9(12)7(2-3-10)8(6)5-11/h7,9-12H,2-5H2,1H3.
What are the key properties of 2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-methylcyclopent-3-en-1-ol?
2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-methylcyclopent-3-en-1-ol has a molecular weight of 172.22 g/mol, XLogP of 0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-methylcyclopent-3-en-1-ol is sourced from PubChem (CID 85352809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).