2-methoxy-5-methyl-2-(6-methylhept-2-en-2-yl)cyclohexan-1-one

C16H28O2 — CID 91044217

IUPAC2-methoxy-5-methyl-2-(6-methylhept-2-en-2-yl)cyclohexan-1-one
SMILESCOC1(C(C)=CCCC(C)C)CCC(C)CC1=O
InChIInChI=1S/C16H28O2/c1-12(2)7-6-8-14(4)16(18-5)10-9-13(3)11-15(16)17/h8,12-13H,6-7,9-11H2,1-5H3
InChIKeyJTXWHMVUHXOOCD-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.14
Rot. Bonds5

About 2-methoxy-5-methyl-2-(6-methylhept-2-en-2-yl)cyclohexan-1-one

2-methoxy-5-methyl-2-(6-methylhept-2-en-2-yl)cyclohexan-1-one (PubChem CID 91044217) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 2-methoxy-5-methyl-2-(6-methylhept-2-en-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Name2-methoxy-5-methyl-2-(6-methylhept-2-en-2-yl)cyclohexan-1-one
PubChem CID91044217
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name2-methoxy-5-methyl-2-(6-methylhept-2-en-2-yl)cyclohexan-1-one
SMILESCOC1(C(C)=CCCC(C)C)CCC(C)CC1=O
InChIInChI=1S/C16H28O2/c1-12(2)7-6-8-14(4)16(18-5)10-9-13(3)11-15(16)17/h8,12-13H,6-7,9-11H2,1-5H3
InChIKeyJTXWHMVUHXOOCD-UHFFFAOYSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Methoxybicyclo[2.2.2]oct-5-en-2-one
CID 377223
(E)-3,7-Dimethyl-2,6-octadienyl (cyclohexyl)oxoacetate
CID 12965189
3-Butyl-4-methoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 10082847
(1R,4S)-1-methoxybicyclo[2.2.2]oct-5-en-2-one
CID 11286573
1-Methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
CID 12614044
1-Methoxy-6-methylbicyclo[3.2.2]non-6-en-2-one
CID 13572565
7-Methoxytricyclo[5.2.2.01,5]undec-5-en-8-one
CID 14270735
3,7-Dimethylocta-2,6-dienyl 2-cyclohexyl-2-oxoacetate
CID 73178191
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-methylcyclohexyl)-2-oxoacetate
CID 89601100
3,7-Dimethylocta-2,6-dienyl 2-(4-methylcyclohexyl)-2-oxoacetate
CID 140658269
1-(1-Methoxy-2-methylcyclohexa-2,5-dien-1-yl)heptan-1-one
CID 149647284
1-(1-Methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)-8-methylnonan-1-one
CID 149660976

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-methyl-2-(6-methylhept-2-en-2-yl)cyclohexan-1-one?
The IUPAC name of 2-methoxy-5-methyl-2-(6-methylhept-2-en-2-yl)cyclohexan-1-one (CID 91044217) is 2-methoxy-5-methyl-2-(6-methylhept-2-en-2-yl)cyclohexan-1-one.
What is the SMILES notation for 2-methoxy-5-methyl-2-(6-methylhept-2-en-2-yl)cyclohexan-1-one?
The canonical SMILES for 2-methoxy-5-methyl-2-(6-methylhept-2-en-2-yl)cyclohexan-1-one is COC1(C(C)=CCCC(C)C)CCC(C)CC1=O.
What is the InChIKey of 2-methoxy-5-methyl-2-(6-methylhept-2-en-2-yl)cyclohexan-1-one?
The InChIKey is JTXWHMVUHXOOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-12(2)7-6-8-14(4)16(18-5)10-9-13(3)11-15(16)17/h8,12-13H,6-7,9-11H2,1-5H3.
What are the key properties of 2-methoxy-5-methyl-2-(6-methylhept-2-en-2-yl)cyclohexan-1-one?
2-methoxy-5-methyl-2-(6-methylhept-2-en-2-yl)cyclohexan-1-one has a molecular weight of 252.40 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-methyl-2-(6-methylhept-2-en-2-yl)cyclohexan-1-one is sourced from PubChem (CID 91044217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).