1-butan-2-yl-3,5-di(propan-2-yl)benzene;cyclohexyl 2,2-dimethylbutanoate

C28H48O2 — CID 158773472

IUPAC1-butan-2-yl-3,5-di(propan-2-yl)benzene;cyclohexyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCCCC1.CCC(C)c1cc(C(C)C)cc(C(C)C)c1
InChIInChI=1S/C16H26.C12H22O2/c1-7-13(6)16-9-14(11(2)3)8-15(10-16)12(4)5;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10/h8-13H,7H2,1-6H3;10H,4-9H2,1-3H3
InChIKeyIQECPONGMAOZMP-UHFFFAOYSA-N
MW416.69 g/mol
LogP8.75
Rot. Bonds7

About 1-butan-2-yl-3,5-di(propan-2-yl)benzene;cyclohexyl 2,2-dimethylbutanoate

1-butan-2-yl-3,5-di(propan-2-yl)benzene;cyclohexyl 2,2-dimethylbutanoate (PubChem CID 158773472) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is 1-butan-2-yl-3,5-di(propan-2-yl)benzene;cyclohexyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1-butan-2-yl-3,5-di(propan-2-yl)benzene;cyclohexyl 2,2-dimethylbutanoate
PubChem CID158773472
Molecular FormulaC28H48O2
Molecular Weight416.69 g/mol
Exact Mass416.37
IUPAC Name1-butan-2-yl-3,5-di(propan-2-yl)benzene;cyclohexyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCCCC1.CCC(C)c1cc(C(C)C)cc(C(C)C)c1
InChIInChI=1S/C16H26.C12H22O2/c1-7-13(6)16-9-14(11(2)3)8-15(10-16)12(4)5;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10/h8-13H,7H2,1-6H3;10H,4-9H2,1-3H3
InChIKeyIQECPONGMAOZMP-UHFFFAOYSA-N
XLogP8.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cyclohexyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate
CID 161130899
tricyclohexyl propane-1,1,1-tricarboxylate
CID 141164819
[4-(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate
CID 58040859
1-butan-2-yl-4-propan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2-methylpropyl 2,2-dimethylbutanoate
CID 159524180
(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid
CID 66948192
methane;piperidin-4-yl 2,2-dimethylbutanoate
CID 158089373
cyclohexyl 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
CID 71201522
pentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 66603061
4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxocyclopentyl) 2,2-dimethylbutanoate
CID 163495011
cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59422991
tris(1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene);bis(tert-butyl 2,2-dimethylbutanoate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;tetrakis(2-methoxyethyl 2,2-dimethylbutanoate)
CID 159046280
butan-2-ylcyclopentane;4-butan-2-yl-2,6-diiodophenol;carbanide;cyclopentane;iron(2+);(9-methylfluoren-9-yl) 2,2-dimethylbutanoate
CID 162288809

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3,5-di(propan-2-yl)benzene;cyclohexyl 2,2-dimethylbutanoate?
The IUPAC name of 1-butan-2-yl-3,5-di(propan-2-yl)benzene;cyclohexyl 2,2-dimethylbutanoate (CID 158773472) is 1-butan-2-yl-3,5-di(propan-2-yl)benzene;cyclohexyl 2,2-dimethylbutanoate.
What is the SMILES notation for 1-butan-2-yl-3,5-di(propan-2-yl)benzene;cyclohexyl 2,2-dimethylbutanoate?
The canonical SMILES for 1-butan-2-yl-3,5-di(propan-2-yl)benzene;cyclohexyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CCCCC1.CCC(C)c1cc(C(C)C)cc(C(C)C)c1.
What is the InChIKey of 1-butan-2-yl-3,5-di(propan-2-yl)benzene;cyclohexyl 2,2-dimethylbutanoate?
The InChIKey is IQECPONGMAOZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26.C12H22O2/c1-7-13(6)16-9-14(11(2)3)8-15(10-16)12(4)5;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10/h8-13H,7H2,1-6H3;10H,4-9H2,1-3H3.
What are the key properties of 1-butan-2-yl-3,5-di(propan-2-yl)benzene;cyclohexyl 2,2-dimethylbutanoate?
1-butan-2-yl-3,5-di(propan-2-yl)benzene;cyclohexyl 2,2-dimethylbutanoate has a molecular weight of 416.69 g/mol, XLogP of 8.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3,5-di(propan-2-yl)benzene;cyclohexyl 2,2-dimethylbutanoate is sourced from PubChem (CID 158773472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).