methyl 2-(1-methoxy-3-methylcyclohexanecarbonyl)-3-methylbutanoate

C15H26O4 — CID 116774956

IUPACmethyl 2-(1-methoxy-3-methylcyclohexanecarbonyl)-3-methylbutanoate
SMILESCOC(=O)C(C(=O)C1(OC)CCCC(C)C1)C(C)C
InChIInChI=1S/C15H26O4/c1-10(2)12(14(17)18-4)13(16)15(19-5)8-6-7-11(3)9-15/h10-12H,6-9H2,1-5H3
InChIKeyAUVZOEIXQWDHDR-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.60
Rot. Bonds5

About methyl 2-(1-methoxy-3-methylcyclohexanecarbonyl)-3-methylbutanoate

methyl 2-(1-methoxy-3-methylcyclohexanecarbonyl)-3-methylbutanoate (PubChem CID 116774956) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is methyl 2-(1-methoxy-3-methylcyclohexanecarbonyl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(1-methoxy-3-methylcyclohexanecarbonyl)-3-methylbutanoate
PubChem CID116774956
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Namemethyl 2-(1-methoxy-3-methylcyclohexanecarbonyl)-3-methylbutanoate
SMILESCOC(=O)C(C(=O)C1(OC)CCCC(C)C1)C(C)C
InChIInChI=1S/C15H26O4/c1-10(2)12(14(17)18-4)13(16)15(19-5)8-6-7-11(3)9-15/h10-12H,6-9H2,1-5H3
InChIKeyAUVZOEIXQWDHDR-UHFFFAOYSA-N
XLogP2.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(1-methoxy-4,4-dimethylcyclohexanecarbonyl)-3-methylbutanoate
CID 116774987
4-methoxy-1-(1-methoxy-3-methylcyclohexyl)-2-methylbutan-1-one
CID 116749704
1-(1-ethoxy-3-methylcyclohexyl)-2-methylpropan-1-one
CID 116749813
2-cyclobutyl-1-(1-methoxy-3-methylcyclohexyl)ethanone
CID 116749721
cis-(1S,3S)-N-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100707365
trans-(1R,3S)-N-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100707373
methyl 3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbutanoate
CID 79396577
methyl 5-methyl-2-propan-2-yl-1-oxaspiro[2.5]octane-2-carboxylate
CID 79298643
methyl 2-(1-cyano-3-methylcyclohexyl)-2-hydroxyacetate
CID 79127776
1-(1-ethoxy-3-methylcyclohexyl)-4-methoxy-2-methylbutan-1-one
CID 116749940
N-[4-(2-amino-2-oxoethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 133246150
4-methoxy-1-(1-methoxy-3-methylcyclohexyl)-4-methylpentan-1-one
CID 103035447

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-methoxy-3-methylcyclohexanecarbonyl)-3-methylbutanoate?
The IUPAC name of methyl 2-(1-methoxy-3-methylcyclohexanecarbonyl)-3-methylbutanoate (CID 116774956) is methyl 2-(1-methoxy-3-methylcyclohexanecarbonyl)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(1-methoxy-3-methylcyclohexanecarbonyl)-3-methylbutanoate?
The canonical SMILES for methyl 2-(1-methoxy-3-methylcyclohexanecarbonyl)-3-methylbutanoate is COC(=O)C(C(=O)C1(OC)CCCC(C)C1)C(C)C.
What is the InChIKey of methyl 2-(1-methoxy-3-methylcyclohexanecarbonyl)-3-methylbutanoate?
The InChIKey is AUVZOEIXQWDHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-10(2)12(14(17)18-4)13(16)15(19-5)8-6-7-11(3)9-15/h10-12H,6-9H2,1-5H3.
What are the key properties of methyl 2-(1-methoxy-3-methylcyclohexanecarbonyl)-3-methylbutanoate?
methyl 2-(1-methoxy-3-methylcyclohexanecarbonyl)-3-methylbutanoate has a molecular weight of 270.37 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-methoxy-3-methylcyclohexanecarbonyl)-3-methylbutanoate is sourced from PubChem (CID 116774956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).