3-tert-butyl-3,5,5-trimethylhexan-2-one;1-ethyl-1-methylcyclopentane

C21H42O — CID 144560132

IUPAC3-tert-butyl-3,5,5-trimethylhexan-2-one;1-ethyl-1-methylcyclopentane
SMILESCC(=O)C(C)(CC(C)(C)C)C(C)(C)C.CCC1(C)CCCC1
InChIInChI=1S/C13H26O.C8H16/c1-10(14)13(8,12(5,6)7)9-11(2,3)4;1-3-8(2)6-4-5-7-8/h9H2,1-8H3;3-7H2,1-2H3
InChIKeyJXHCTKALERPTRA-UHFFFAOYSA-N
MW310.57 g/mol
LogP7.04
Rot. Bonds3

About 3-tert-butyl-3,5,5-trimethylhexan-2-one;1-ethyl-1-methylcyclopentane

3-tert-butyl-3,5,5-trimethylhexan-2-one;1-ethyl-1-methylcyclopentane (PubChem CID 144560132) has the molecular formula C21H42O and a molecular weight of 310.57 g/mol. Its IUPAC name is 3-tert-butyl-3,5,5-trimethylhexan-2-one;1-ethyl-1-methylcyclopentane.

Molecular Properties

Compound Name3-tert-butyl-3,5,5-trimethylhexan-2-one;1-ethyl-1-methylcyclopentane
PubChem CID144560132
Molecular FormulaC21H42O
Molecular Weight310.57 g/mol
Exact Mass310.32
IUPAC Name3-tert-butyl-3,5,5-trimethylhexan-2-one;1-ethyl-1-methylcyclopentane
SMILESCC(=O)C(C)(CC(C)(C)C)C(C)(C)C.CCC1(C)CCCC1
InChIInChI=1S/C13H26O.C8H16/c1-10(14)13(8,12(5,6)7)9-11(2,3)4;1-3-8(2)6-4-5-7-8/h9H2,1-8H3;3-7H2,1-2H3
InChIKeyJXHCTKALERPTRA-UHFFFAOYSA-N
XLogP7.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.57
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1-ethylcyclooctyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 70989498
1-ethyl-1-methylcyclohexane;molecular hydrogen
CID 143091347
(1-propan-2-ylcyclopentyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 118518723
bis(3-tert-butyl-3,5,5-trimethylhexan-2-one);tungsten(2+)
CID 158863918
[3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 70888829
(1-methylcyclopentyl) 2-ethyl-2,4,4-trimethylpentanoate
CID 144560389
(3S)-3-(hydroxymethyl)-3,4,4-trimethylpentan-2-one
CID 170290370
5-acetyl-3-(2,2-dimethylpropyl)-7-ethyl-3,5,7-trimethylnonane-2,8-dione
CID 130177463
(1-ethylcyclopentyl) 2,4,4-trimethyl-2-prop-1-en-2-ylpentanoate
CID 91497135
1-ethyl-1-methylcyclohexane;1-(2-fluoro-4-pyridinyl)ethanone
CID 144683876
cyclohexa-1,3-diene;1-ethyl-1-methylcyclopentane
CID 173121193
4-ethyl-4-methylazepane
CID 55299291

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3,5,5-trimethylhexan-2-one;1-ethyl-1-methylcyclopentane?
The IUPAC name of 3-tert-butyl-3,5,5-trimethylhexan-2-one;1-ethyl-1-methylcyclopentane (CID 144560132) is 3-tert-butyl-3,5,5-trimethylhexan-2-one;1-ethyl-1-methylcyclopentane.
What is the SMILES notation for 3-tert-butyl-3,5,5-trimethylhexan-2-one;1-ethyl-1-methylcyclopentane?
The canonical SMILES for 3-tert-butyl-3,5,5-trimethylhexan-2-one;1-ethyl-1-methylcyclopentane is CC(=O)C(C)(CC(C)(C)C)C(C)(C)C.CCC1(C)CCCC1.
What is the InChIKey of 3-tert-butyl-3,5,5-trimethylhexan-2-one;1-ethyl-1-methylcyclopentane?
The InChIKey is JXHCTKALERPTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O.C8H16/c1-10(14)13(8,12(5,6)7)9-11(2,3)4;1-3-8(2)6-4-5-7-8/h9H2,1-8H3;3-7H2,1-2H3.
What are the key properties of 3-tert-butyl-3,5,5-trimethylhexan-2-one;1-ethyl-1-methylcyclopentane?
3-tert-butyl-3,5,5-trimethylhexan-2-one;1-ethyl-1-methylcyclopentane has a molecular weight of 310.57 g/mol, XLogP of 7.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3,5,5-trimethylhexan-2-one;1-ethyl-1-methylcyclopentane is sourced from PubChem (CID 144560132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).