2,5-dimethylcyclohept-4-en-1-one

C9H14O — CID 11815431

IUPAC2,5-dimethylcyclohept-4-en-1-one
SMILESCC1=CCC(C)C(=O)CC1
InChIInChI=1S/C9H14O/c1-7-3-5-8(2)9(10)6-4-7/h3,8H,4-6H2,1-2H3
InChIKeyJXCRGNLCWCFASJ-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.32
Rot. Bonds

About 2,5-dimethylcyclohept-4-en-1-one

2,5-dimethylcyclohept-4-en-1-one (PubChem CID 11815431) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 2,5-dimethylcyclohept-4-en-1-one.

Molecular Properties

Compound Name2,5-dimethylcyclohept-4-en-1-one
PubChem CID11815431
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name2,5-dimethylcyclohept-4-en-1-one
SMILESCC1=CCC(C)C(=O)CC1
InChIInChI=1S/C9H14O/c1-7-3-5-8(2)9(10)6-4-7/h3,8H,4-6H2,1-2H3
InChIKeyJXCRGNLCWCFASJ-UHFFFAOYSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,5-dimethylcyclohept-4-en-1-one?
The IUPAC name of 2,5-dimethylcyclohept-4-en-1-one (CID 11815431) is 2,5-dimethylcyclohept-4-en-1-one.
What is the SMILES notation for 2,5-dimethylcyclohept-4-en-1-one?
The canonical SMILES for 2,5-dimethylcyclohept-4-en-1-one is CC1=CCC(C)C(=O)CC1.
What is the InChIKey of 2,5-dimethylcyclohept-4-en-1-one?
The InChIKey is JXCRGNLCWCFASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-7-3-5-8(2)9(10)6-4-7/h3,8H,4-6H2,1-2H3.
What are the key properties of 2,5-dimethylcyclohept-4-en-1-one?
2,5-dimethylcyclohept-4-en-1-one has a molecular weight of 138.21 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylcyclohept-4-en-1-one is sourced from PubChem (CID 11815431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).