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

C21H30O3 — CID 54042008

IUPACethyl 3-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(C)C1C(=O)Cc1c(C)cc(C)cc1C
InChIInChI=1S/C21H30O3/c1-6-24-21(23)17-9-7-8-14(3)20(17)19(22)12-18-15(4)10-13(2)11-16(18)5/h10-11,14,17,20H,6-9,12H2,1-5H3
InChIKeyLNADCTCFJKKRMG-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.34
Rot. Bonds5

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

ethyl 3-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylate (PubChem CID 54042008) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is ethyl 3-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylate
PubChem CID54042008
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Nameethyl 3-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(C)C1C(=O)Cc1c(C)cc(C)cc1C
InChIInChI=1S/C21H30O3/c1-6-24-21(23)17-9-7-8-14(3)20(17)19(22)12-18-15(4)10-13(2)11-16(18)5/h10-11,14,17,20H,6-9,12H2,1-5H3
InChIKeyLNADCTCFJKKRMG-UHFFFAOYSA-N
XLogP4.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

carbonic acid;1-(2-methylcyclopentyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 70256242
ethyl 2-methylcyclopentane-1-carboxylate
CID 10844634
trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate
CID 28766550
ethyl 3,4-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylate
CID 67668505
ethyl (2S)-2-hydroxycyclopentane-1-carboxylate
CID 130360742
cis-ethyl (1R,2S)-2-[2-(2,6-diethyl-4-methylphenyl)acetyl]-4-oxocyclopentane-1-carboxylate
CID 46214799
1-(4-methoxycyclohexyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 70255424
1-(azepan-2-yl)-2-(2,4,6-trimethylphenyl)ethanone
CID 116582657
methyl 4,5-dihydroxy-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylate
CID 67669498
trans-ethyl (1R,2R)-2-hydroxycyclohexane-1-carboxylate
CID 1268212
ethyl (2S)-2-propan-2-ylcyclopentane-1-carboxylate
CID 89296898
ethyl 2-amino-3-hydroxycyclohexane-1-carboxylate
CID 22258605

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylate (CID 54042008) is ethyl 3-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCCC(C)C1C(=O)Cc1c(C)cc(C)cc1C.
What is the InChIKey of ethyl 3-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylate?
The InChIKey is LNADCTCFJKKRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-6-24-21(23)17-9-7-8-14(3)20(17)19(22)12-18-15(4)10-13(2)11-16(18)5/h10-11,14,17,20H,6-9,12H2,1-5H3.
What are the key properties of ethyl 3-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylate?
ethyl 3-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylate has a molecular weight of 330.47 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 54042008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).