2,5-di(propan-2-ylidene)cyclopent-3-en-1-one

C11H14O — CID 45096165

IUPAC2,5-di(propan-2-ylidene)cyclopent-3-en-1-one
SMILESCC(C)=C1C=CC(=C(C)C)C1=O
InChIInChI=1S/C11H14O/c1-7(2)9-5-6-10(8(3)4)11(9)12/h5-6H,1-4H3
InChIKeyPBWIQCVVXCXFPI-UHFFFAOYSA-N
MW162.23 g/mol
LogP2.80
Rot. Bonds

About 2,5-di(propan-2-ylidene)cyclopent-3-en-1-one

2,5-di(propan-2-ylidene)cyclopent-3-en-1-one (PubChem CID 45096165) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is 2,5-di(propan-2-ylidene)cyclopent-3-en-1-one.

Molecular Properties

Compound Name2,5-di(propan-2-ylidene)cyclopent-3-en-1-one
PubChem CID45096165
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name2,5-di(propan-2-ylidene)cyclopent-3-en-1-one
SMILESCC(C)=C1C=CC(=C(C)C)C1=O
InChIInChI=1S/C11H14O/c1-7(2)9-5-6-10(8(3)4)11(9)12/h5-6H,1-4H3
InChIKeyPBWIQCVVXCXFPI-UHFFFAOYSA-N
XLogP2.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-di(propan-2-ylidene)cyclopent-3-en-1-one?
The IUPAC name of 2,5-di(propan-2-ylidene)cyclopent-3-en-1-one (CID 45096165) is 2,5-di(propan-2-ylidene)cyclopent-3-en-1-one.
What is the SMILES notation for 2,5-di(propan-2-ylidene)cyclopent-3-en-1-one?
The canonical SMILES for 2,5-di(propan-2-ylidene)cyclopent-3-en-1-one is CC(C)=C1C=CC(=C(C)C)C1=O.
What is the InChIKey of 2,5-di(propan-2-ylidene)cyclopent-3-en-1-one?
The InChIKey is PBWIQCVVXCXFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O/c1-7(2)9-5-6-10(8(3)4)11(9)12/h5-6H,1-4H3.
What are the key properties of 2,5-di(propan-2-ylidene)cyclopent-3-en-1-one?
2,5-di(propan-2-ylidene)cyclopent-3-en-1-one has a molecular weight of 162.23 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-di(propan-2-ylidene)cyclopent-3-en-1-one is sourced from PubChem (CID 45096165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).