1-(4-tert-butylcyclohexyl)hexan-1-one

C16H30O — CID 65402508

IUPAC1-(4-tert-butylcyclohexyl)hexan-1-one
SMILESCCCCCC(=O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H30O/c1-5-6-7-8-15(17)13-9-11-14(12-10-13)16(2,3)4/h13-14H,5-12H2,1-4H3
InChIKeyGTVHMMVACNEWCD-UHFFFAOYSA-N
MW238.41 g/mol
LogP4.99
Rot. Bonds5

About 1-(4-tert-butylcyclohexyl)hexan-1-one

1-(4-tert-butylcyclohexyl)hexan-1-one (PubChem CID 65402508) has the molecular formula C16H30O and a molecular weight of 238.41 g/mol. Its IUPAC name is 1-(4-tert-butylcyclohexyl)hexan-1-one.

Molecular Properties

Compound Name1-(4-tert-butylcyclohexyl)hexan-1-one
PubChem CID65402508
Molecular FormulaC16H30O
Molecular Weight238.41 g/mol
Exact Mass238.23
IUPAC Name1-(4-tert-butylcyclohexyl)hexan-1-one
SMILESCCCCCC(=O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H30O/c1-5-6-7-8-15(17)13-9-11-14(12-10-13)16(2,3)4/h13-14H,5-12H2,1-4H3
InChIKeyGTVHMMVACNEWCD-UHFFFAOYSA-N
XLogP4.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.41
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-propylcyclohexyl)decan-1-one
CID 65424252
1-(4-methylcyclohexyl)pentan-1-one
CID 62621945
1-cyclobutyldodecan-1-one
CID 115811550
1-cyclohexyldecan-1-one
CID 63409715
1-[4-(aminomethyl)cyclohexyl]hexan-1-one
CID 116592469
1-(4-butanoylcyclohexyl)butan-1-one
CID 21294983
1-cycloheptylpentan-1-one
CID 65399298
1-[4-(2-methylbutan-2-yl)cyclohexyl]butan-1-one
CID 83046839
1-[4-[4-(4-pentanoylcyclohexyl)phenyl]cyclohexyl]pentan-1-one
CID 101058020
1-cyclopropyl-6,6-dimethylheptane-1,5-dione
CID 123777763
1-[4-(4-butanoylphenyl)cyclohexyl]hexan-1-one
CID 70444169
1-(oxolan-3-yl)nonan-1-one
CID 65330227

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylcyclohexyl)hexan-1-one?
The IUPAC name of 1-(4-tert-butylcyclohexyl)hexan-1-one (CID 65402508) is 1-(4-tert-butylcyclohexyl)hexan-1-one.
What is the SMILES notation for 1-(4-tert-butylcyclohexyl)hexan-1-one?
The canonical SMILES for 1-(4-tert-butylcyclohexyl)hexan-1-one is CCCCCC(=O)C1CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-(4-tert-butylcyclohexyl)hexan-1-one?
The InChIKey is GTVHMMVACNEWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O/c1-5-6-7-8-15(17)13-9-11-14(12-10-13)16(2,3)4/h13-14H,5-12H2,1-4H3.
What are the key properties of 1-(4-tert-butylcyclohexyl)hexan-1-one?
1-(4-tert-butylcyclohexyl)hexan-1-one has a molecular weight of 238.41 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylcyclohexyl)hexan-1-one is sourced from PubChem (CID 65402508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).