2-(cyclohexen-1-yl)-3-methoxy-4-methylcyclohexan-1-one

C14H22O2 — CID 23523027

IUPAC2-(cyclohexen-1-yl)-3-methoxy-4-methylcyclohexan-1-one
SMILESCOC1C(C)CCC(=O)C1C1=CCCCC1
InChIInChI=1S/C14H22O2/c1-10-8-9-12(15)13(14(10)16-2)11-6-4-3-5-7-11/h6,10,13-14H,3-5,7-9H2,1-2H3
InChIKeyLYXSZVJVMLEKSB-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.12
Rot. Bonds2

About 2-(cyclohexen-1-yl)-3-methoxy-4-methylcyclohexan-1-one

2-(cyclohexen-1-yl)-3-methoxy-4-methylcyclohexan-1-one (PubChem CID 23523027) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-3-methoxy-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-3-methoxy-4-methylcyclohexan-1-one
PubChem CID23523027
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2-(cyclohexen-1-yl)-3-methoxy-4-methylcyclohexan-1-one
SMILESCOC1C(C)CCC(=O)C1C1=CCCCC1
InChIInChI=1S/C14H22O2/c1-10-8-9-12(15)13(14(10)16-2)11-6-4-3-5-7-11/h6,10,13-14H,3-5,7-9H2,1-2H3
InChIKeyLYXSZVJVMLEKSB-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.12
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

(4aS,5S)-5-ethoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 168274777
7-Ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione
CID 85365181
8-Ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione
CID 85404929
7-Butoxybicyclo[2.2.2]oct-5-en-2-one
CID 134975152
(1R,4R,7S)-7-ethoxy-5,6-dimethylbicyclo[2.2.2]oct-5-ene-2,3-dione
CID 100929169
5-Methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 14486330
3-(4-Methoxycyclohexyl)cyclohex-2-en-1-one
CID 23041441
(2S,3R,4R,5R)-5-ethyl-3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
CID 59080606
(2S,3R,4R,5R)-3-methoxy-4,5-dimethyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
CID 60115091
(4S,5R,6R)-4-(cyclohexen-1-yl)-5-methoxy-6-methylocta-1,7-dien-3-one
CID 60115093
(2S,3R,4R)-2-(cyclohexen-1-yl)-3-methoxy-4-methylcyclohexan-1-one
CID 60115096
(2S,3R,4R)-3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
CID 60115098

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-3-methoxy-4-methylcyclohexan-1-one?
The IUPAC name of 2-(cyclohexen-1-yl)-3-methoxy-4-methylcyclohexan-1-one (CID 23523027) is 2-(cyclohexen-1-yl)-3-methoxy-4-methylcyclohexan-1-one.
What is the SMILES notation for 2-(cyclohexen-1-yl)-3-methoxy-4-methylcyclohexan-1-one?
The canonical SMILES for 2-(cyclohexen-1-yl)-3-methoxy-4-methylcyclohexan-1-one is COC1C(C)CCC(=O)C1C1=CCCCC1.
What is the InChIKey of 2-(cyclohexen-1-yl)-3-methoxy-4-methylcyclohexan-1-one?
The InChIKey is LYXSZVJVMLEKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-10-8-9-12(15)13(14(10)16-2)11-6-4-3-5-7-11/h6,10,13-14H,3-5,7-9H2,1-2H3.
What are the key properties of 2-(cyclohexen-1-yl)-3-methoxy-4-methylcyclohexan-1-one?
2-(cyclohexen-1-yl)-3-methoxy-4-methylcyclohexan-1-one has a molecular weight of 222.33 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-3-methoxy-4-methylcyclohexan-1-one is sourced from PubChem (CID 23523027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).