3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one

C16H28O2 — CID 23523025

IUPAC3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
SMILESCOC1C(C)CCC(=O)C1/C(C)=C/CCC(C)C
InChIInChI=1S/C16H28O2/c1-11(2)7-6-8-12(3)15-14(17)10-9-13(4)16(15)18-5/h8,11,13,15-16H,6-7,9-10H2,1-5H3/b12-8+
InChIKeyVKUIUVKUQSBHHB-XYOKQWHBSA-N
MW252.40 g/mol
LogP4.00
Rot. Bonds5

About 3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one

3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one (PubChem CID 23523025) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
PubChem CID23523025
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
SMILESCOC1C(C)CCC(=O)C1/C(C)=C/CCC(C)C
InChIInChI=1S/C16H28O2/c1-11(2)7-6-8-12(3)15-14(17)10-9-13(4)16(15)18-5/h8,11,13,15-16H,6-7,9-10H2,1-5H3/b12-8+
InChIKeyVKUIUVKUQSBHHB-XYOKQWHBSA-N
XLogP4.00
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 ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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
1-[(2S,3R,6S)-2-hexyl-6-prop-2-enyloxan-3-yl]ethanone
CID 135067487
(2S,3R,4R,5R)-5-ethyl-3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
CID 59080606
(Z)-3,5,11,13-tetramethoxy-2,4,6,8,10,12-hexamethyltridec-8-enal
CID 59958289
(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
3-Ethyl-1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]heptan-1-one
CID 67368140
3-Ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]heptan-1-one
CID 67368141
3-Ethyl-1-[2-(2-methoxyethyl)cyclohexa-2,5-dien-1-yl]heptan-1-one
CID 67369622

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one?
The IUPAC name of 3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one (CID 23523025) is 3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one.
What is the SMILES notation for 3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one?
The canonical SMILES for 3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one is COC1C(C)CCC(=O)C1/C(C)=C/CCC(C)C.
What is the InChIKey of 3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one?
The InChIKey is VKUIUVKUQSBHHB-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H28O2/c1-11(2)7-6-8-12(3)15-14(17)10-9-13(4)16(15)18-5/h8,11,13,15-16H,6-7,9-10H2,1-5H3/b12-8+.
What are the key properties of 3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one?
3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one has a molecular weight of 252.40 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one is sourced from PubChem (CID 23523025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).