2-methyl-6-(4-methylcyclohex-3-en-1-yl)heptan-3-one

C15H26O — CID 6429340

IUPAC2-methyl-6-(4-methylcyclohex-3-en-1-yl)heptan-3-one
SMILESCC1=CCC(C(C)CCC(=O)C(C)C)CC1
InChIInChI=1S/C15H26O/c1-11(2)15(16)10-7-13(4)14-8-5-12(3)6-9-14/h5,11,13-14H,6-10H2,1-4H3
InChIKeyFFZCGQYOMOOQNB-UHFFFAOYSA-N
MW222.37 g/mol
LogP4.37
Rot. Bonds5

About 2-methyl-6-(4-methylcyclohex-3-en-1-yl)heptan-3-one

2-methyl-6-(4-methylcyclohex-3-en-1-yl)heptan-3-one (PubChem CID 6429340) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is 2-methyl-6-(4-methylcyclohex-3-en-1-yl)heptan-3-one.

Molecular Properties

Compound Name2-methyl-6-(4-methylcyclohex-3-en-1-yl)heptan-3-one
PubChem CID6429340
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name2-methyl-6-(4-methylcyclohex-3-en-1-yl)heptan-3-one
SMILESCC1=CCC(C(C)CCC(=O)C(C)C)CC1
InChIInChI=1S/C15H26O/c1-11(2)15(16)10-7-13(4)14-8-5-12(3)6-9-14/h5,11,13-14H,6-10H2,1-4H3
InChIKeyFFZCGQYOMOOQNB-UHFFFAOYSA-N
XLogP4.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.37
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-methyl-6-(4-methylcyclohex-3-en-1-yl)heptan-3-one?
The IUPAC name of 2-methyl-6-(4-methylcyclohex-3-en-1-yl)heptan-3-one (CID 6429340) is 2-methyl-6-(4-methylcyclohex-3-en-1-yl)heptan-3-one.
What is the SMILES notation for 2-methyl-6-(4-methylcyclohex-3-en-1-yl)heptan-3-one?
The canonical SMILES for 2-methyl-6-(4-methylcyclohex-3-en-1-yl)heptan-3-one is CC1=CCC(C(C)CCC(=O)C(C)C)CC1.
What is the InChIKey of 2-methyl-6-(4-methylcyclohex-3-en-1-yl)heptan-3-one?
The InChIKey is FFZCGQYOMOOQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O/c1-11(2)15(16)10-7-13(4)14-8-5-12(3)6-9-14/h5,11,13-14H,6-10H2,1-4H3.
What are the key properties of 2-methyl-6-(4-methylcyclohex-3-en-1-yl)heptan-3-one?
2-methyl-6-(4-methylcyclohex-3-en-1-yl)heptan-3-one has a molecular weight of 222.37 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4-methylcyclohex-3-en-1-yl)heptan-3-one is sourced from PubChem (CID 6429340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).