1-(1-methoxy-4,4-dimethylcyclohexyl)-3-phenylpropan-1-one

C18H26O2 — CID 116750377

IUPAC1-(1-methoxy-4,4-dimethylcyclohexyl)-3-phenylpropan-1-one
SMILESCOC1(C(=O)CCc2ccccc2)CCC(C)(C)CC1
InChIInChI=1S/C18H26O2/c1-17(2)11-13-18(20-3,14-12-17)16(19)10-9-15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3
InChIKeyRGRMIJHTJGPQHX-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.17
Rot. Bonds5

About 1-(1-methoxy-4,4-dimethylcyclohexyl)-3-phenylpropan-1-one

1-(1-methoxy-4,4-dimethylcyclohexyl)-3-phenylpropan-1-one (PubChem CID 116750377) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 1-(1-methoxy-4,4-dimethylcyclohexyl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-(1-methoxy-4,4-dimethylcyclohexyl)-3-phenylpropan-1-one
PubChem CID116750377
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name1-(1-methoxy-4,4-dimethylcyclohexyl)-3-phenylpropan-1-one
SMILESCOC1(C(=O)CCc2ccccc2)CCC(C)(C)CC1
InChIInChI=1S/C18H26O2/c1-17(2)11-13-18(20-3,14-12-17)16(19)10-9-15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3
InChIKeyRGRMIJHTJGPQHX-UHFFFAOYSA-N
XLogP4.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-methoxycycloheptyl)-3-(4-methoxyphenyl)propan-1-one
CID 116750532
1-(1-methoxy-4,4-dimethylcyclohexyl)-2-(3-methoxyphenyl)ethanone
CID 116750169
1-[1-(aminomethyl)cyclopropyl]-3-phenylpropan-1-one
CID 116601238
4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-one
CID 116750183
1-[(1S,2R,4R,7R)-2-cyclopentyl-7-hydroxy-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one
CID 162863780
1-[(1S,4S)-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one
CID 162827825
1-(1-methoxy-4,4-dimethylcyclohexyl)-3-phenylpropan-1-amine
CID 116768960
ethane;3-phenylpropanoyl chloride
CID 90742356
1-[(1R,2S,4S,7R)-2-cyclopentyl-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one
CID 162883414
1-(2,2-dimethylcyclopropyl)-3-phenylpropan-1-one
CID 107003801
4,4-dimethyl-1-(3-phenylpropyl)cyclohexan-1-ol
CID 10490686
1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
CID 83226150

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxy-4,4-dimethylcyclohexyl)-3-phenylpropan-1-one?
The IUPAC name of 1-(1-methoxy-4,4-dimethylcyclohexyl)-3-phenylpropan-1-one (CID 116750377) is 1-(1-methoxy-4,4-dimethylcyclohexyl)-3-phenylpropan-1-one.
What is the SMILES notation for 1-(1-methoxy-4,4-dimethylcyclohexyl)-3-phenylpropan-1-one?
The canonical SMILES for 1-(1-methoxy-4,4-dimethylcyclohexyl)-3-phenylpropan-1-one is COC1(C(=O)CCc2ccccc2)CCC(C)(C)CC1.
What is the InChIKey of 1-(1-methoxy-4,4-dimethylcyclohexyl)-3-phenylpropan-1-one?
The InChIKey is RGRMIJHTJGPQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-17(2)11-13-18(20-3,14-12-17)16(19)10-9-15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3.
What are the key properties of 1-(1-methoxy-4,4-dimethylcyclohexyl)-3-phenylpropan-1-one?
1-(1-methoxy-4,4-dimethylcyclohexyl)-3-phenylpropan-1-one has a molecular weight of 274.40 g/mol, XLogP of 4.17, 5 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-phenylpropan-1-one is sourced from PubChem (CID 116750377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).