methyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclohexane-1-carboxylate

C20H28O3 — CID 57114626

IUPACmethyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(C(=O)C(C)c2c(C)cc(C)cc2C)C1
InChIInChI=1S/C20H28O3/c1-12-9-13(2)18(14(3)10-12)15(4)19(21)16-7-6-8-17(11-16)20(22)23-5/h9-10,15-17H,6-8,11H2,1-5H3
InChIKeyCLVGSPARBJTCCU-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.26
Rot. Bonds4

About methyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclohexane-1-carboxylate

methyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclohexane-1-carboxylate (PubChem CID 57114626) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is methyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclohexane-1-carboxylate
PubChem CID57114626
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Namemethyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(C(=O)C(C)c2c(C)cc(C)cc2C)C1
InChIInChI=1S/C20H28O3/c1-12-9-13(2)18(14(3)10-12)15(4)19(21)16-7-6-8-17(11-16)20(22)23-5/h9-10,15-17H,6-8,11H2,1-5H3
InChIKeyCLVGSPARBJTCCU-UHFFFAOYSA-N
XLogP4.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclopentane-1-carboxylate
CID 57051931
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
3-[1-(2,4,6-trimethylphenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65066434
1-O-ethyl 3-O-methyl cyclohexane-1,3-dicarboxylate
CID 66983859
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
methyl 3-methoxycyclohexane-1-carboxylate
CID 22933793
methyl cyclobutanecarboxylate;hydrate
CID 175300594
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
methyl 1-[2-(2,4,6-trimethylphenyl)propanoyl]cyclohexane-1-carboxylate
CID 67669519
methyl (1S)-3-methylcyclohexane-1-carboxylate
CID 89338226
cis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 58952956
cis-methyl (1R,3S)-3-methylcyclohexane-1-carboxylate
CID 91799283

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclohexane-1-carboxylate (CID 57114626) is methyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclohexane-1-carboxylate is COC(=O)C1CCCC(C(=O)C(C)c2c(C)cc(C)cc2C)C1.
What is the InChIKey of methyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclohexane-1-carboxylate?
The InChIKey is CLVGSPARBJTCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-12-9-13(2)18(14(3)10-12)15(4)19(21)16-7-6-8-17(11-16)20(22)23-5/h9-10,15-17H,6-8,11H2,1-5H3.
What are the key properties of methyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclohexane-1-carboxylate?
methyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclohexane-1-carboxylate has a molecular weight of 316.44 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 57114626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).