[1-(4-tert-butyl-2-methylphenyl)-1-oxopropan-2-yl] cyclohexanecarboxylate

C21H30O3 — CID 175494845

IUPAC[1-(4-tert-butyl-2-methylphenyl)-1-oxopropan-2-yl] cyclohexanecarboxylate
SMILESCc1cc(C(C)(C)C)ccc1C(=O)C(C)OC(=O)C1CCCCC1
InChIInChI=1S/C21H30O3/c1-14-13-17(21(3,4)5)11-12-18(14)19(22)15(2)24-20(23)16-9-7-6-8-10-16/h11-13,15-16H,6-10H2,1-5H3
InChIKeyOABJRMOELGANQX-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.99
Rot. Bonds4

About [1-(4-tert-butyl-2-methylphenyl)-1-oxopropan-2-yl] cyclohexanecarboxylate

[1-(4-tert-butyl-2-methylphenyl)-1-oxopropan-2-yl] cyclohexanecarboxylate (PubChem CID 175494845) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is [1-(4-tert-butyl-2-methylphenyl)-1-oxopropan-2-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[1-(4-tert-butyl-2-methylphenyl)-1-oxopropan-2-yl] cyclohexanecarboxylate
PubChem CID175494845
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name[1-(4-tert-butyl-2-methylphenyl)-1-oxopropan-2-yl] cyclohexanecarboxylate
SMILESCc1cc(C(C)(C)C)ccc1C(=O)C(C)OC(=O)C1CCCCC1
InChIInChI=1S/C21H30O3/c1-14-13-17(21(3,4)5)11-12-18(14)19(22)15(2)24-20(23)16-9-7-6-8-10-16/h11-13,15-16H,6-10H2,1-5H3
InChIKeyOABJRMOELGANQX-UHFFFAOYSA-N
XLogP4.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(4-tert-butyl-2-methylphenyl)propan-1-one
CID 82493916
3-(4-tert-butyl-2-methylphenyl)-2-methyl-3-oxopropanoic acid
CID 116918241
4-tert-butyl-2-methylbenzenecarboperoxoic acid
CID 54175949
[1-(3,4-difluorophenyl)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 167836585
[1-(2-methylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 154754678
(1-oxo-1-phenylpropan-2-yl) cyclopropanecarboxylate
CID 55319933
[4-(4-tert-butyl-2-methylbenzoyl)cyclohexyl]phosphanide
CID 141022952
3,3-difluorobutan-2-yl cyclohexanecarboxylate
CID 67967114
[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697957
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 40609067
[1-(4-fluoroanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 42900728
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717556

Frequently Asked Questions

What is the IUPAC name of [1-(4-tert-butyl-2-methylphenyl)-1-oxopropan-2-yl] cyclohexanecarboxylate?
The IUPAC name of [1-(4-tert-butyl-2-methylphenyl)-1-oxopropan-2-yl] cyclohexanecarboxylate (CID 175494845) is [1-(4-tert-butyl-2-methylphenyl)-1-oxopropan-2-yl] cyclohexanecarboxylate.
What is the SMILES notation for [1-(4-tert-butyl-2-methylphenyl)-1-oxopropan-2-yl] cyclohexanecarboxylate?
The canonical SMILES for [1-(4-tert-butyl-2-methylphenyl)-1-oxopropan-2-yl] cyclohexanecarboxylate is Cc1cc(C(C)(C)C)ccc1C(=O)C(C)OC(=O)C1CCCCC1.
What is the InChIKey of [1-(4-tert-butyl-2-methylphenyl)-1-oxopropan-2-yl] cyclohexanecarboxylate?
The InChIKey is OABJRMOELGANQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-14-13-17(21(3,4)5)11-12-18(14)19(22)15(2)24-20(23)16-9-7-6-8-10-16/h11-13,15-16H,6-10H2,1-5H3.
What are the key properties of [1-(4-tert-butyl-2-methylphenyl)-1-oxopropan-2-yl] cyclohexanecarboxylate?
[1-(4-tert-butyl-2-methylphenyl)-1-oxopropan-2-yl] cyclohexanecarboxylate has a molecular weight of 330.47 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-tert-butyl-2-methylphenyl)-1-oxopropan-2-yl] cyclohexanecarboxylate is sourced from PubChem (CID 175494845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).