4-hydroxy-4-methyl-5-prop-2-enylcyclopent-2-en-1-one

C9H12O2 — CID 12879872

IUPAC4-hydroxy-4-methyl-5-prop-2-enylcyclopent-2-en-1-one
SMILESC=CCC1C(=O)C=CC1(C)O
InChIInChI=1S/C9H12O2/c1-3-4-7-8(10)5-6-9(7,2)11/h3,5-7,11H,1,4H2,2H3
InChIKeyHNNRFEWGWVQYNP-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.07
Rot. Bonds2

About 4-hydroxy-4-methyl-5-prop-2-enylcyclopent-2-en-1-one

4-hydroxy-4-methyl-5-prop-2-enylcyclopent-2-en-1-one (PubChem CID 12879872) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 4-hydroxy-4-methyl-5-prop-2-enylcyclopent-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-4-methyl-5-prop-2-enylcyclopent-2-en-1-one
PubChem CID12879872
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name4-hydroxy-4-methyl-5-prop-2-enylcyclopent-2-en-1-one
SMILESC=CCC1C(=O)C=CC1(C)O
InChIInChI=1S/C9H12O2/c1-3-4-7-8(10)5-6-9(7,2)11/h3,5-7,11H,1,4H2,2H3
InChIKeyHNNRFEWGWVQYNP-UHFFFAOYSA-N
XLogP1.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-4-methyl-5-prop-2-enylcyclopent-2-en-1-one?
The IUPAC name of 4-hydroxy-4-methyl-5-prop-2-enylcyclopent-2-en-1-one (CID 12879872) is 4-hydroxy-4-methyl-5-prop-2-enylcyclopent-2-en-1-one.
What is the SMILES notation for 4-hydroxy-4-methyl-5-prop-2-enylcyclopent-2-en-1-one?
The canonical SMILES for 4-hydroxy-4-methyl-5-prop-2-enylcyclopent-2-en-1-one is C=CCC1C(=O)C=CC1(C)O.
What is the InChIKey of 4-hydroxy-4-methyl-5-prop-2-enylcyclopent-2-en-1-one?
The InChIKey is HNNRFEWGWVQYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-3-4-7-8(10)5-6-9(7,2)11/h3,5-7,11H,1,4H2,2H3.
What are the key properties of 4-hydroxy-4-methyl-5-prop-2-enylcyclopent-2-en-1-one?
4-hydroxy-4-methyl-5-prop-2-enylcyclopent-2-en-1-one has a molecular weight of 152.19 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-methyl-5-prop-2-enylcyclopent-2-en-1-one is sourced from PubChem (CID 12879872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).