4-hydroxy-4-(3-methylcyclopenta-2,4-dien-1-ylidene)butan-2-one

C10H12O2 — CID 161026264

IUPAC4-hydroxy-4-(3-methylcyclopenta-2,4-dien-1-ylidene)butan-2-one
SMILESCC(=O)CC(O)=C1C=CC(C)=C1
InChIInChI=1S/C10H12O2/c1-7-3-4-9(5-7)10(12)6-8(2)11/h3-5,12H,6H2,1-2H3
InChIKeySREFQYATAZVCDE-UHFFFAOYSA-N
MW164.20 g/mol
LogP2.29
Rot. Bonds2

About 4-hydroxy-4-(3-methylcyclopenta-2,4-dien-1-ylidene)butan-2-one

4-hydroxy-4-(3-methylcyclopenta-2,4-dien-1-ylidene)butan-2-one (PubChem CID 161026264) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 4-hydroxy-4-(3-methylcyclopenta-2,4-dien-1-ylidene)butan-2-one.

Molecular Properties

Compound Name4-hydroxy-4-(3-methylcyclopenta-2,4-dien-1-ylidene)butan-2-one
PubChem CID161026264
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name4-hydroxy-4-(3-methylcyclopenta-2,4-dien-1-ylidene)butan-2-one
SMILESCC(=O)CC(O)=C1C=CC(C)=C1
InChIInChI=1S/C10H12O2/c1-7-3-4-9(5-7)10(12)6-8(2)11/h3-5,12H,6H2,1-2H3
InChIKeySREFQYATAZVCDE-UHFFFAOYSA-N
XLogP2.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(3-methylcyclopenta-2,4-dien-1-ylidene)butan-2-one?
The IUPAC name of 4-hydroxy-4-(3-methylcyclopenta-2,4-dien-1-ylidene)butan-2-one (CID 161026264) is 4-hydroxy-4-(3-methylcyclopenta-2,4-dien-1-ylidene)butan-2-one.
What is the SMILES notation for 4-hydroxy-4-(3-methylcyclopenta-2,4-dien-1-ylidene)butan-2-one?
The canonical SMILES for 4-hydroxy-4-(3-methylcyclopenta-2,4-dien-1-ylidene)butan-2-one is CC(=O)CC(O)=C1C=CC(C)=C1.
What is the InChIKey of 4-hydroxy-4-(3-methylcyclopenta-2,4-dien-1-ylidene)butan-2-one?
The InChIKey is SREFQYATAZVCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-7-3-4-9(5-7)10(12)6-8(2)11/h3-5,12H,6H2,1-2H3.
What are the key properties of 4-hydroxy-4-(3-methylcyclopenta-2,4-dien-1-ylidene)butan-2-one?
4-hydroxy-4-(3-methylcyclopenta-2,4-dien-1-ylidene)butan-2-one has a molecular weight of 164.20 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(3-methylcyclopenta-2,4-dien-1-ylidene)butan-2-one is sourced from PubChem (CID 161026264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).