1-(3,4-ditert-butylcyclohexyl)ethanone

C16H30O — CID 58913193

IUPAC1-(3,4-ditert-butylcyclohexyl)ethanone
SMILESCC(=O)C1CCC(C(C)(C)C)C(C(C)(C)C)C1
InChIInChI=1S/C16H30O/c1-11(17)12-8-9-13(15(2,3)4)14(10-12)16(5,6)7/h12-14H,8-10H2,1-7H3
InChIKeyKPBKMXILPBMSHP-UHFFFAOYSA-N
MW238.41 g/mol
LogP4.70
Rot. Bonds1

About 1-(3,4-ditert-butylcyclohexyl)ethanone

1-(3,4-ditert-butylcyclohexyl)ethanone (PubChem CID 58913193) has the molecular formula C16H30O and a molecular weight of 238.41 g/mol. Its IUPAC name is 1-(3,4-ditert-butylcyclohexyl)ethanone.

Molecular Properties

Compound Name1-(3,4-ditert-butylcyclohexyl)ethanone
PubChem CID58913193
Molecular FormulaC16H30O
Molecular Weight238.41 g/mol
Exact Mass238.23
IUPAC Name1-(3,4-ditert-butylcyclohexyl)ethanone
SMILESCC(=O)C1CCC(C(C)(C)C)C(C(C)(C)C)C1
InChIInChI=1S/C16H30O/c1-11(17)12-8-9-13(15(2,3)4)14(10-12)16(5,6)7/h12-14H,8-10H2,1-7H3
InChIKeyKPBKMXILPBMSHP-UHFFFAOYSA-N
XLogP4.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.41
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]ethanone
CID 93498647
1-[(1R,3S)-3-aminocyclopentyl]ethanone
CID 59688992
1-[(1R,3R)-3-aminocyclopentyl]ethanone
CID 59689000
1-(3-acetylcyclohexyl)-2,2-dimethylpropan-1-one
CID 138498595
4-acetylcyclohexane-1-carbonyl chloride
CID 118944130
acetic acid;2-tert-butyl-4-methylcyclohexan-1-ol
CID 53446928
1-(3-methoxycyclopentyl)ethanone
CID 140959253
1,2-ditert-butylcyclobutane;1,2-ditert-butylcycloheptane;1,2-ditert-butylcyclohexane;1,2-ditert-butylcyclopentane;1,2-ditert-butylcyclopropane
CID 161041308
1-[3-(trifluoromethoxy)cyclopentyl]ethanone
CID 138517575
1-[(1S,3S)-3-chloro-4-fluorocyclohexyl]ethanone
CID 134372302
4,6-ditert-butylcyclohexane-1,3-diol
CID 169017952
3,4-ditert-butyl-N,N-dimethylcyclohexan-1-amine
CID 176827800

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-ditert-butylcyclohexyl)ethanone?
The IUPAC name of 1-(3,4-ditert-butylcyclohexyl)ethanone (CID 58913193) is 1-(3,4-ditert-butylcyclohexyl)ethanone.
What is the SMILES notation for 1-(3,4-ditert-butylcyclohexyl)ethanone?
The canonical SMILES for 1-(3,4-ditert-butylcyclohexyl)ethanone is CC(=O)C1CCC(C(C)(C)C)C(C(C)(C)C)C1.
What is the InChIKey of 1-(3,4-ditert-butylcyclohexyl)ethanone?
The InChIKey is KPBKMXILPBMSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O/c1-11(17)12-8-9-13(15(2,3)4)14(10-12)16(5,6)7/h12-14H,8-10H2,1-7H3.
What are the key properties of 1-(3,4-ditert-butylcyclohexyl)ethanone?
1-(3,4-ditert-butylcyclohexyl)ethanone has a molecular weight of 238.41 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-ditert-butylcyclohexyl)ethanone is sourced from PubChem (CID 58913193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).