4-hydroxy-3-methoxy-2-prop-2-enylcyclopent-2-en-1-one

C9H12O3 — CID 20555286

IUPAC4-hydroxy-3-methoxy-2-prop-2-enylcyclopent-2-en-1-one
SMILESC=CCC1=C(OC)C(O)CC1=O
InChIInChI=1S/C9H12O3/c1-3-4-6-7(10)5-8(11)9(6)12-2/h3,8,11H,1,4-5H2,2H3
InChIKeyIHRCSNOROSCJGW-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.80
Rot. Bonds3

About 4-hydroxy-3-methoxy-2-prop-2-enylcyclopent-2-en-1-one

4-hydroxy-3-methoxy-2-prop-2-enylcyclopent-2-en-1-one (PubChem CID 20555286) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 4-hydroxy-3-methoxy-2-prop-2-enylcyclopent-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-3-methoxy-2-prop-2-enylcyclopent-2-en-1-one
PubChem CID20555286
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name4-hydroxy-3-methoxy-2-prop-2-enylcyclopent-2-en-1-one
SMILESC=CCC1=C(OC)C(O)CC1=O
InChIInChI=1S/C9H12O3/c1-3-4-6-7(10)5-8(11)9(6)12-2/h3,8,11H,1,4-5H2,2H3
InChIKeyIHRCSNOROSCJGW-UHFFFAOYSA-N
XLogP0.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.80
H-Bond Donors ≤ 51
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 4-hydroxy-3-methoxy-2-prop-2-enylcyclopent-2-en-1-one?
The IUPAC name of 4-hydroxy-3-methoxy-2-prop-2-enylcyclopent-2-en-1-one (CID 20555286) is 4-hydroxy-3-methoxy-2-prop-2-enylcyclopent-2-en-1-one.
What is the SMILES notation for 4-hydroxy-3-methoxy-2-prop-2-enylcyclopent-2-en-1-one?
The canonical SMILES for 4-hydroxy-3-methoxy-2-prop-2-enylcyclopent-2-en-1-one is C=CCC1=C(OC)C(O)CC1=O.
What is the InChIKey of 4-hydroxy-3-methoxy-2-prop-2-enylcyclopent-2-en-1-one?
The InChIKey is IHRCSNOROSCJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-4-6-7(10)5-8(11)9(6)12-2/h3,8,11H,1,4-5H2,2H3.
What are the key properties of 4-hydroxy-3-methoxy-2-prop-2-enylcyclopent-2-en-1-one?
4-hydroxy-3-methoxy-2-prop-2-enylcyclopent-2-en-1-one has a molecular weight of 168.19 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methoxy-2-prop-2-enylcyclopent-2-en-1-one is sourced from PubChem (CID 20555286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).