9-chloro-6,10-dimethylundeca-5,10-dien-2-one

C13H21ClO — CID 72742565

IUPAC9-chloro-6,10-dimethylundeca-5,10-dien-2-one
SMILESC=C(C)C(Cl)CCC(C)=CCCC(C)=O
InChIInChI=1S/C13H21ClO/c1-10(2)13(14)9-8-11(3)6-5-7-12(4)15/h6,13H,1,5,7-9H2,2-4H3
InChIKeyBVOSBBHJUNPKTN-UHFFFAOYSA-N
MW228.76 g/mol
LogP4.27
Rot. Bonds7

About 9-chloro-6,10-dimethylundeca-5,10-dien-2-one

9-chloro-6,10-dimethylundeca-5,10-dien-2-one (PubChem CID 72742565) has the molecular formula C13H21ClO and a molecular weight of 228.76 g/mol. Its IUPAC name is 9-chloro-6,10-dimethylundeca-5,10-dien-2-one.

Molecular Properties

Compound Name9-chloro-6,10-dimethylundeca-5,10-dien-2-one
PubChem CID72742565
Molecular FormulaC13H21ClO
Molecular Weight228.76 g/mol
Exact Mass228.13
IUPAC Name9-chloro-6,10-dimethylundeca-5,10-dien-2-one
SMILESC=C(C)C(Cl)CCC(C)=CCCC(C)=O
InChIInChI=1S/C13H21ClO/c1-10(2)13(14)9-8-11(3)6-5-7-12(4)15/h6,13H,1,5,7-9H2,2-4H3
InChIKeyBVOSBBHJUNPKTN-UHFFFAOYSA-N
XLogP4.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.76
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 9-chloro-6,10-dimethylundeca-5,10-dien-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-chloro-6,10-dimethylundeca-5,10-dien-2-one?
The IUPAC name of 9-chloro-6,10-dimethylundeca-5,10-dien-2-one (CID 72742565) is 9-chloro-6,10-dimethylundeca-5,10-dien-2-one.
What is the SMILES notation for 9-chloro-6,10-dimethylundeca-5,10-dien-2-one?
The canonical SMILES for 9-chloro-6,10-dimethylundeca-5,10-dien-2-one is C=C(C)C(Cl)CCC(C)=CCCC(C)=O.
What is the InChIKey of 9-chloro-6,10-dimethylundeca-5,10-dien-2-one?
The InChIKey is BVOSBBHJUNPKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClO/c1-10(2)13(14)9-8-11(3)6-5-7-12(4)15/h6,13H,1,5,7-9H2,2-4H3.
What are the key properties of 9-chloro-6,10-dimethylundeca-5,10-dien-2-one?
9-chloro-6,10-dimethylundeca-5,10-dien-2-one has a molecular weight of 228.76 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-6,10-dimethylundeca-5,10-dien-2-one is sourced from PubChem (CID 72742565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).