1-[4-(2-methylbutan-2-yl)cyclohexyl]butan-1-one

C15H28O — CID 83046839

IUPAC1-[4-(2-methylbutan-2-yl)cyclohexyl]butan-1-one
SMILESCCCC(=O)C1CCC(C(C)(C)CC)CC1
InChIInChI=1S/C15H28O/c1-5-7-14(16)12-8-10-13(11-9-12)15(3,4)6-2/h12-13H,5-11H2,1-4H3
InChIKeyLXWNQDYHRCFQOY-UHFFFAOYSA-N
MW224.39 g/mol
LogP4.60
Rot. Bonds5

About 1-[4-(2-methylbutan-2-yl)cyclohexyl]butan-1-one

1-[4-(2-methylbutan-2-yl)cyclohexyl]butan-1-one (PubChem CID 83046839) has the molecular formula C15H28O and a molecular weight of 224.39 g/mol. Its IUPAC name is 1-[4-(2-methylbutan-2-yl)cyclohexyl]butan-1-one.

Molecular Properties

Compound Name1-[4-(2-methylbutan-2-yl)cyclohexyl]butan-1-one
PubChem CID83046839
Molecular FormulaC15H28O
Molecular Weight224.39 g/mol
Exact Mass224.21
IUPAC Name1-[4-(2-methylbutan-2-yl)cyclohexyl]butan-1-one
SMILESCCCC(=O)C1CCC(C(C)(C)CC)CC1
InChIInChI=1S/C15H28O/c1-5-7-14(16)12-8-10-13(11-9-12)15(3,4)6-2/h12-13H,5-11H2,1-4H3
InChIKeyLXWNQDYHRCFQOY-UHFFFAOYSA-N
XLogP4.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-butanoylcyclohexyl)butan-1-one
CID 21294983
2-hydroxy-1-[4-(2-methylbutan-2-yl)cyclohexyl]ethanone
CID 140868985
4-(2-methylbutan-2-yl)cyclohexane-1-carboxylic acid
CID 13150786
1-(4-hydroxycyclohexyl)butan-1-one
CID 116920125
1-(4-tert-butylcyclohexyl)hexan-1-one
CID 65402508
1-cycloheptylbutan-1-one
CID 54353743
1-tert-butyl-4-(2-methylbutan-2-yl)cyclohexane
CID 57162506
4-(3-methylpentan-3-yl)cyclohexane-1-carboxylic acid
CID 66821857
3-chloro-N-[4-(2-methylbutan-2-yl)cyclohexyl]propanamide
CID 43696457
1-(3-ethylcyclopentyl)butan-1-one
CID 65407371
1-(3-aminocyclopentyl)butan-1-one
CID 116587099
3-[[4-(2-methylbutan-2-yl)cyclohexyl]sulfamoyl]propanoic acid
CID 43701247

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylbutan-2-yl)cyclohexyl]butan-1-one?
The IUPAC name of 1-[4-(2-methylbutan-2-yl)cyclohexyl]butan-1-one (CID 83046839) is 1-[4-(2-methylbutan-2-yl)cyclohexyl]butan-1-one.
What is the SMILES notation for 1-[4-(2-methylbutan-2-yl)cyclohexyl]butan-1-one?
The canonical SMILES for 1-[4-(2-methylbutan-2-yl)cyclohexyl]butan-1-one is CCCC(=O)C1CCC(C(C)(C)CC)CC1.
What is the InChIKey of 1-[4-(2-methylbutan-2-yl)cyclohexyl]butan-1-one?
The InChIKey is LXWNQDYHRCFQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O/c1-5-7-14(16)12-8-10-13(11-9-12)15(3,4)6-2/h12-13H,5-11H2,1-4H3.
What are the key properties of 1-[4-(2-methylbutan-2-yl)cyclohexyl]butan-1-one?
1-[4-(2-methylbutan-2-yl)cyclohexyl]butan-1-one has a molecular weight of 224.39 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylbutan-2-yl)cyclohexyl]butan-1-one is sourced from PubChem (CID 83046839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).