1-(1-methoxy-4,4-dimethylcyclohexyl)-3-methylbut-2-en-1-one

C14H24O2 — CID 116750265

IUPAC1-(1-methoxy-4,4-dimethylcyclohexyl)-3-methylbut-2-en-1-one
SMILESCOC1(C(=O)C=C(C)C)CCC(C)(C)CC1
InChIInChI=1S/C14H24O2/c1-11(2)10-12(15)14(16-5)8-6-13(3,4)7-9-14/h10H,6-9H2,1-5H3
InChIKeySRBNBHAUYJDIIK-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.51
Rot. Bonds3

About 1-(1-methoxy-4,4-dimethylcyclohexyl)-3-methylbut-2-en-1-one

1-(1-methoxy-4,4-dimethylcyclohexyl)-3-methylbut-2-en-1-one (PubChem CID 116750265) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 1-(1-methoxy-4,4-dimethylcyclohexyl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(1-methoxy-4,4-dimethylcyclohexyl)-3-methylbut-2-en-1-one
PubChem CID116750265
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name1-(1-methoxy-4,4-dimethylcyclohexyl)-3-methylbut-2-en-1-one
SMILESCOC1(C(=O)C=C(C)C)CCC(C)(C)CC1
InChIInChI=1S/C14H24O2/c1-11(2)10-12(15)14(16-5)8-6-13(3,4)7-9-14/h10H,6-9H2,1-5H3
InChIKeySRBNBHAUYJDIIK-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.51
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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Related Compounds

1-Methoxybicyclo[2.2.2]octenone
CID 129668738
(1R,9R)-9-methoxytricyclo[7.2.1.01,6]dodec-6-en-8-one
CID 10998193
(1R,4S)-1-methoxy-4,5-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 11830030
(1S,4R)-1-methoxy-4,5-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 12614045
1-Methoxy-4,5-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 12614046
2-Ethenoxy-1-(2,6,6-trimethyl-1-cyclohexenyl)-ethanone
CID 14874670
(4aS,7S)-7-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 15352879
1-Methoxy-5-methylbicyclo[3.2.2]non-3-en-2-one
CID 85528704
(1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-one
CID 101019906
(4aR,7R)-7-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 102439609
2,3-Dihydrofuran-5-yl-(1-ethoxy-4,4-dimethylcyclohexyl)methanone
CID 102651138
2,3-Dihydrofuran-5-yl-(1-methoxy-4,4-dimethylcyclohexyl)methanone
CID 102651139

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxy-4,4-dimethylcyclohexyl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(1-methoxy-4,4-dimethylcyclohexyl)-3-methylbut-2-en-1-one (CID 116750265) is 1-(1-methoxy-4,4-dimethylcyclohexyl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(1-methoxy-4,4-dimethylcyclohexyl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(1-methoxy-4,4-dimethylcyclohexyl)-3-methylbut-2-en-1-one is COC1(C(=O)C=C(C)C)CCC(C)(C)CC1.
What is the InChIKey of 1-(1-methoxy-4,4-dimethylcyclohexyl)-3-methylbut-2-en-1-one?
The InChIKey is SRBNBHAUYJDIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-11(2)10-12(15)14(16-5)8-6-13(3,4)7-9-14/h10H,6-9H2,1-5H3.
What are the key properties of 1-(1-methoxy-4,4-dimethylcyclohexyl)-3-methylbut-2-en-1-one?
1-(1-methoxy-4,4-dimethylcyclohexyl)-3-methylbut-2-en-1-one has a molecular weight of 224.34 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxy-4,4-dimethylcyclohexyl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 116750265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).