3-methylbutyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropanoate

C22H32O5 — CID 22184019

IUPAC3-methylbutyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropanoate
SMILESCOc1cccc(OC)c1C(=O)C(C(=O)OCCC(C)C)C1CCCCC1
InChIInChI=1S/C22H32O5/c1-15(2)13-14-27-22(24)19(16-9-6-5-7-10-16)21(23)20-17(25-3)11-8-12-18(20)26-4/h8,11-12,15-16,19H,5-7,9-10,13-14H2,1-4H3
InChIKeyAKPFZOZANWEZDK-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.67
Rot. Bonds9

About 3-methylbutyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropanoate

3-methylbutyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropanoate (PubChem CID 22184019) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is 3-methylbutyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropanoate.

Molecular Properties

Compound Name3-methylbutyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropanoate
PubChem CID22184019
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name3-methylbutyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropanoate
SMILESCOc1cccc(OC)c1C(=O)C(C(=O)OCCC(C)C)C1CCCCC1
InChIInChI=1S/C22H32O5/c1-15(2)13-14-27-22(24)19(16-9-6-5-7-10-16)21(23)20-17(25-3)11-8-12-18(20)26-4/h8,11-12,15-16,19H,5-7,9-10,13-14H2,1-4H3
InChIKeyAKPFZOZANWEZDK-UHFFFAOYSA-N
XLogP4.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methylbutyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methoxyethyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropaneperoxoate;oxophosphanium
CID 173194784
(1R,5R)-1,5-dicyclopentyl-1,5-bis(2-methoxyphenyl)pentan-3-one
CID 97304257
1,5-dicyclopentyl-1,5-bis(2-methoxyphenyl)pentan-3-one
CID 73011662
3-methylbutyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 161092861
butyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 162038245
[1-cyclohexyl-2-(2,6-dimethoxyphenyl)-2-oxoethoxy]-ethoxy-oxophosphanium
CID 22183862
cycloheptyl-(2,6-dimethoxyphenyl)methanone
CID 116810005
hexyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 161319035
ethyl 2-cyclohexyl-3-(4-methylphenyl)-3-oxopropanoate
CID 23650263
1-O-ethyl 3-O-(6-methylheptyl) 2-cyclopentylpropanedioate
CID 174749012
1-[cyclohexyl-(2-methoxyphenyl)methyl]-2-methoxybenzene
CID 70442414
3-methylbutyl N-cyclohexylcarbamate
CID 86243713

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropanoate?
The IUPAC name of 3-methylbutyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropanoate (CID 22184019) is 3-methylbutyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropanoate.
What is the SMILES notation for 3-methylbutyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropanoate?
The canonical SMILES for 3-methylbutyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropanoate is COc1cccc(OC)c1C(=O)C(C(=O)OCCC(C)C)C1CCCCC1.
What is the InChIKey of 3-methylbutyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropanoate?
The InChIKey is AKPFZOZANWEZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O5/c1-15(2)13-14-27-22(24)19(16-9-6-5-7-10-16)21(23)20-17(25-3)11-8-12-18(20)26-4/h8,11-12,15-16,19H,5-7,9-10,13-14H2,1-4H3.
What are the key properties of 3-methylbutyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropanoate?
3-methylbutyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropanoate has a molecular weight of 376.49 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropanoate is sourced from PubChem (CID 22184019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).