2-phenylpropan-2-yl 2-cyclohexyl-3-methylbutanoate

C20H30O2 — CID 23516255

IUPAC2-phenylpropan-2-yl 2-cyclohexyl-3-methylbutanoate
SMILESCC(C)C(C(=O)OC(C)(C)c1ccccc1)C1CCCCC1
InChIInChI=1S/C20H30O2/c1-15(2)18(16-11-7-5-8-12-16)19(21)22-20(3,4)17-13-9-6-10-14-17/h6,9-10,13-16,18H,5,7-8,11-12H2,1-4H3
InChIKeyHFYBOZCHLUDCRC-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.32
Rot. Bonds5

About 2-phenylpropan-2-yl 2-cyclohexyl-3-methylbutanoate

2-phenylpropan-2-yl 2-cyclohexyl-3-methylbutanoate (PubChem CID 23516255) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 2-phenylpropan-2-yl 2-cyclohexyl-3-methylbutanoate.

Molecular Properties

Compound Name2-phenylpropan-2-yl 2-cyclohexyl-3-methylbutanoate
PubChem CID23516255
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name2-phenylpropan-2-yl 2-cyclohexyl-3-methylbutanoate
SMILESCC(C)C(C(=O)OC(C)(C)c1ccccc1)C1CCCCC1
InChIInChI=1S/C20H30O2/c1-15(2)18(16-11-7-5-8-12-16)19(21)22-20(3,4)17-13-9-6-10-14-17/h6,9-10,13-16,18H,5,7-8,11-12H2,1-4H3
InChIKeyHFYBOZCHLUDCRC-UHFFFAOYSA-N
XLogP5.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cyclohexanamine;3-methyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]butanoic acid
CID 74934592
(2S)-2-cyclohexyl-3-methylbutanoic acid
CID 69470858
2-phenylpropan-2-yl cyclopent-3-ene-1-carboxylate
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2-(cycloheptylamino)-2-phenylpropanamide
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[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
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2-amino-N-(2-cyclohexyl-2-hydroxyethyl)-2-phenylpropanamide
CID 120589210
[1-(cyclohexylamino)-2-methylpropan-2-yl] 2,2-diphenylacetate;hydrochloride
CID 24843488
1-[[(1S)-1-cycloheptylethyl]amino]-2-phenylpropan-2-ol
CID 81393030
2-amino-N-cycloheptyl-2-phenylpropanamide;hydrochloride
CID 120586523
benzyl N-(2-cyclohexyl-3-hydroxybutanoyl)carbamate
CID 174482515
[2-(cyclohexylamino)-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 2676355
2-phenylpropan-2-yl 3-cyclopropyl-3-oxopropanoate
CID 138594023

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropan-2-yl 2-cyclohexyl-3-methylbutanoate?
The IUPAC name of 2-phenylpropan-2-yl 2-cyclohexyl-3-methylbutanoate (CID 23516255) is 2-phenylpropan-2-yl 2-cyclohexyl-3-methylbutanoate.
What is the SMILES notation for 2-phenylpropan-2-yl 2-cyclohexyl-3-methylbutanoate?
The canonical SMILES for 2-phenylpropan-2-yl 2-cyclohexyl-3-methylbutanoate is CC(C)C(C(=O)OC(C)(C)c1ccccc1)C1CCCCC1.
What is the InChIKey of 2-phenylpropan-2-yl 2-cyclohexyl-3-methylbutanoate?
The InChIKey is HFYBOZCHLUDCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-15(2)18(16-11-7-5-8-12-16)19(21)22-20(3,4)17-13-9-6-10-14-17/h6,9-10,13-16,18H,5,7-8,11-12H2,1-4H3.
What are the key properties of 2-phenylpropan-2-yl 2-cyclohexyl-3-methylbutanoate?
2-phenylpropan-2-yl 2-cyclohexyl-3-methylbutanoate has a molecular weight of 302.46 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropan-2-yl 2-cyclohexyl-3-methylbutanoate is sourced from PubChem (CID 23516255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).