2-cyclohexylpropan-2-yl 2-butan-2-yl-2,4,4-trimethylpentanoate

C21H40O2 — CID 123182543

IUPAC2-cyclohexylpropan-2-yl 2-butan-2-yl-2,4,4-trimethylpentanoate
SMILESCCC(C)C(C)(CC(C)(C)C)C(=O)OC(C)(C)C1CCCCC1
InChIInChI=1S/C21H40O2/c1-9-16(2)21(8,15-19(3,4)5)18(22)23-20(6,7)17-13-11-10-12-14-17/h16-17H,9-15H2,1-8H3
InChIKeyOPQMIUNFXHWXTC-UHFFFAOYSA-N
MW324.55 g/mol
LogP6.38
Rot. Bonds6

About 2-cyclohexylpropan-2-yl 2-butan-2-yl-2,4,4-trimethylpentanoate

2-cyclohexylpropan-2-yl 2-butan-2-yl-2,4,4-trimethylpentanoate (PubChem CID 123182543) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is 2-cyclohexylpropan-2-yl 2-butan-2-yl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name2-cyclohexylpropan-2-yl 2-butan-2-yl-2,4,4-trimethylpentanoate
PubChem CID123182543
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name2-cyclohexylpropan-2-yl 2-butan-2-yl-2,4,4-trimethylpentanoate
SMILESCCC(C)C(C)(CC(C)(C)C)C(=O)OC(C)(C)C1CCCCC1
InChIInChI=1S/C21H40O2/c1-9-16(2)21(8,15-19(3,4)5)18(22)23-20(6,7)17-13-11-10-12-14-17/h16-17H,9-15H2,1-8H3
InChIKeyOPQMIUNFXHWXTC-UHFFFAOYSA-N
XLogP6.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-cyclohexylpropan-2-yl 2-butan-2-yl-2,4,4-trimethylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-butan-2-yl-2,4,4-trimethylpentanoate
CID 123557963
2-cyclohexylpropan-2-yl 2-ethyl-2,4,4-trimethylpentanoate
CID 144518122
2-cyclohexylpropan-2-yl 2-tert-butyl-2-methylpentanoate
CID 123782316
3-(2-cyclohexylpropan-2-yloxy)-2-methyl-3-oxopropanoic acid
CID 170442794
2-(1-hydroperoxypropylperoxy)propan-2-ylcyclohexane
CID 12509415
2-cycloheptylpropan-2-yl 2-methyl-2-(1-methylcyclopropyl)pentanoate
CID 123993040
2-cyclohexylpropan-2-yl 3-butan-2-ylbenzoate
CID 59409220
2,3,3-trimethylbutan-2-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123494424
2-cyclohexylpropan-2-yl hydroxy carbonate
CID 23207841
[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 2,3,3-trimethylbutanoate
CID 123365518
[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 91322686
2-cyclopentylpropan-2-yl 4-butan-2-ylbenzoate
CID 59409193

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylpropan-2-yl 2-butan-2-yl-2,4,4-trimethylpentanoate?
The IUPAC name of 2-cyclohexylpropan-2-yl 2-butan-2-yl-2,4,4-trimethylpentanoate (CID 123182543) is 2-cyclohexylpropan-2-yl 2-butan-2-yl-2,4,4-trimethylpentanoate.
What is the SMILES notation for 2-cyclohexylpropan-2-yl 2-butan-2-yl-2,4,4-trimethylpentanoate?
The canonical SMILES for 2-cyclohexylpropan-2-yl 2-butan-2-yl-2,4,4-trimethylpentanoate is CCC(C)C(C)(CC(C)(C)C)C(=O)OC(C)(C)C1CCCCC1.
What is the InChIKey of 2-cyclohexylpropan-2-yl 2-butan-2-yl-2,4,4-trimethylpentanoate?
The InChIKey is OPQMIUNFXHWXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-9-16(2)21(8,15-19(3,4)5)18(22)23-20(6,7)17-13-11-10-12-14-17/h16-17H,9-15H2,1-8H3.
What are the key properties of 2-cyclohexylpropan-2-yl 2-butan-2-yl-2,4,4-trimethylpentanoate?
2-cyclohexylpropan-2-yl 2-butan-2-yl-2,4,4-trimethylpentanoate has a molecular weight of 324.55 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylpropan-2-yl 2-butan-2-yl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 123182543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).