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

C20H28O3 — CID 67669519

IUPACmethyl 1-[2-(2,4,6-trimethylphenyl)propanoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(C(=O)C(C)c2c(C)cc(C)cc2C)CCCCC1
InChIInChI=1S/C20H28O3/c1-13-11-14(2)17(15(3)12-13)16(4)18(21)20(19(22)23-5)9-7-6-8-10-20/h11-12,16H,6-10H2,1-5H3
InChIKeyRTPFNIRXHAMYHA-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.41
Rot. Bonds4

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

methyl 1-[2-(2,4,6-trimethylphenyl)propanoyl]cyclohexane-1-carboxylate (PubChem CID 67669519) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is methyl 1-[2-(2,4,6-trimethylphenyl)propanoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2,4,6-trimethylphenyl)propanoyl]cyclohexane-1-carboxylate
PubChem CID67669519
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Namemethyl 1-[2-(2,4,6-trimethylphenyl)propanoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(C(=O)C(C)c2c(C)cc(C)cc2C)CCCCC1
InChIInChI=1S/C20H28O3/c1-13-11-14(2)17(15(3)12-13)16(4)18(21)20(19(22)23-5)9-7-6-8-10-20/h11-12,16H,6-10H2,1-5H3
InChIKeyRTPFNIRXHAMYHA-UHFFFAOYSA-N
XLogP4.41
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 ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl Dehydroabietate
CID 14697
7-Oxocallitrisic acid, methyl ester
CID 6710737
Methyl 7-Oxodehydroabietate
CID 220347
Ethyl beta-oxo-alpha-phenylbenzenebutanoate
CID 95325
1,2,3,4-Tetrahydro-2-carbomethoxy-1-oxonaphthalene
CID 344494
Ethyl 2,2-dibenzyl-3-oxobutanoate
CID 521112
Methyl abieta-8,11,13-trien-18-oate
CID 247581
Ethyl 3-oxo-4-phenyl-2-(propan-2-yl)butanoate
CID 10490780
Methyl 5-cinnamoyl-2,2-dimethyl-4,6-dioxocyclohexanecarboxylate
CID 5718935
5-Benzoyl-2,2-dimethyl-4,6-dioxo-cyclohexanecarboxylic acid methyl ester
CID 2834789
6-Acetyl-1,3,4,4A,9,10,10A-octahydro-7-isopropyl-1beta,4Abeta-dimethylphenanthrene-1-carboxylic acid, methyl ester
CID 220356
Ethyl 4-(4-methylphenyl)-2-oxo-6-phenyl-3-cyclohexene-1-carboxylate
CID 2796406

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2,4,6-trimethylphenyl)propanoyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[2-(2,4,6-trimethylphenyl)propanoyl]cyclohexane-1-carboxylate (CID 67669519) is methyl 1-[2-(2,4,6-trimethylphenyl)propanoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[2-(2,4,6-trimethylphenyl)propanoyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[2-(2,4,6-trimethylphenyl)propanoyl]cyclohexane-1-carboxylate is COC(=O)C1(C(=O)C(C)c2c(C)cc(C)cc2C)CCCCC1.
What is the InChIKey of methyl 1-[2-(2,4,6-trimethylphenyl)propanoyl]cyclohexane-1-carboxylate?
The InChIKey is RTPFNIRXHAMYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-13-11-14(2)17(15(3)12-13)16(4)18(21)20(19(22)23-5)9-7-6-8-10-20/h11-12,16H,6-10H2,1-5H3.
What are the key properties of methyl 1-[2-(2,4,6-trimethylphenyl)propanoyl]cyclohexane-1-carboxylate?
methyl 1-[2-(2,4,6-trimethylphenyl)propanoyl]cyclohexane-1-carboxylate has a molecular weight of 316.44 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2,4,6-trimethylphenyl)propanoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 67669519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).