cyclohexanone;2,6-dimethylhepta-2,5-dien-4-one

C15H24O2 — CID 18620273

IUPACcyclohexanone;2,6-dimethylhepta-2,5-dien-4-one
SMILESCC(C)=CC(=O)C=C(C)C.O=C1CCCCC1
InChIInChI=1S/C9H14O.C6H10O/c1-7(2)5-9(10)6-8(3)4;7-6-4-2-1-3-5-6/h5-6H,1-4H3;1-5H2
InChIKeyCTRPDSUXFLTYRV-UHFFFAOYSA-N
MW236.35 g/mol
LogP4.01
Rot. Bonds2

About cyclohexanone;2,6-dimethylhepta-2,5-dien-4-one

cyclohexanone;2,6-dimethylhepta-2,5-dien-4-one (PubChem CID 18620273) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is cyclohexanone;2,6-dimethylhepta-2,5-dien-4-one.

Molecular Properties

Compound Namecyclohexanone;2,6-dimethylhepta-2,5-dien-4-one
PubChem CID18620273
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Namecyclohexanone;2,6-dimethylhepta-2,5-dien-4-one
SMILESCC(C)=CC(=O)C=C(C)C.O=C1CCCCC1
InChIInChI=1S/C9H14O.C6H10O/c1-7(2)5-9(10)6-8(3)4;7-6-4-2-1-3-5-6/h5-6H,1-4H3;1-5H2
InChIKeyCTRPDSUXFLTYRV-UHFFFAOYSA-N
XLogP4.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexanone;2,6-dimethylhepta-2,5-dien-4-one?
The IUPAC name of cyclohexanone;2,6-dimethylhepta-2,5-dien-4-one (CID 18620273) is cyclohexanone;2,6-dimethylhepta-2,5-dien-4-one.
What is the SMILES notation for cyclohexanone;2,6-dimethylhepta-2,5-dien-4-one?
The canonical SMILES for cyclohexanone;2,6-dimethylhepta-2,5-dien-4-one is CC(C)=CC(=O)C=C(C)C.O=C1CCCCC1.
What is the InChIKey of cyclohexanone;2,6-dimethylhepta-2,5-dien-4-one?
The InChIKey is CTRPDSUXFLTYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O.C6H10O/c1-7(2)5-9(10)6-8(3)4;7-6-4-2-1-3-5-6/h5-6H,1-4H3;1-5H2.
What are the key properties of cyclohexanone;2,6-dimethylhepta-2,5-dien-4-one?
cyclohexanone;2,6-dimethylhepta-2,5-dien-4-one has a molecular weight of 236.35 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanone;2,6-dimethylhepta-2,5-dien-4-one is sourced from PubChem (CID 18620273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).