1-(4-tert-butylcyclohexylidene)-3,3-dimethylbutan-2-one

C16H28O — CID 15644980

IUPAC1-(4-tert-butylcyclohexylidene)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)C=C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H28O/c1-15(2,3)13-9-7-12(8-10-13)11-14(17)16(4,5)6/h11,13H,7-10H2,1-6H3/b12-11-
InChIKeyPSKCPHUJBJEFEV-QXMHVHEDSA-N
MW236.40 g/mol
LogP4.76
Rot. Bonds1

About 1-(4-tert-butylcyclohexylidene)-3,3-dimethylbutan-2-one

1-(4-tert-butylcyclohexylidene)-3,3-dimethylbutan-2-one (PubChem CID 15644980) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is 1-(4-tert-butylcyclohexylidene)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(4-tert-butylcyclohexylidene)-3,3-dimethylbutan-2-one
PubChem CID15644980
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name1-(4-tert-butylcyclohexylidene)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)C=C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H28O/c1-15(2,3)13-9-7-12(8-10-13)11-14(17)16(4,5)6/h11,13H,7-10H2,1-6H3/b12-11-
InChIKeyPSKCPHUJBJEFEV-QXMHVHEDSA-N
XLogP4.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-tert-butylcyclohexylidene)propan-2-one
CID 12753842
3,3-dimethyl-1-(4-methylcyclohexylidene)butan-2-one
CID 139266403
2,4-dimethylpentyl 2-(4-tert-butylcyclohexylidene)acetate
CID 101092701
1-[4-(trifluoromethyl)cyclohexylidene]propan-2-one
CID 103970892
4-tert-butylcyclohexan-1-one
CID 7392
2-(4-tert-butylcyclohexylidene)acetonitrile
CID 10749813
2-(4-tert-butylcyclohexylidene)-N-[[(3R)-3-hydroxythiolan-3-yl]methyl]acetamide
CID 99596257
2-(4-tert-butylcyclohexylidene)propanoic acid
CID 10013355
2-[2-(4-tert-butylcyclohexylidene)ethyl]-(213C)1,3-dioxolane
CID 175945843
2-(4-tert-butylcyclohexylidene)-3-oxopropanenitrile
CID 11009069
(4-tert-butylcyclohexylidene)methanone
CID 134893042
2-(4-tert-butylcyclohexylidene)ethenyl acetate
CID 44520663

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylcyclohexylidene)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(4-tert-butylcyclohexylidene)-3,3-dimethylbutan-2-one (CID 15644980) is 1-(4-tert-butylcyclohexylidene)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(4-tert-butylcyclohexylidene)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(4-tert-butylcyclohexylidene)-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)C=C1CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-(4-tert-butylcyclohexylidene)-3,3-dimethylbutan-2-one?
The InChIKey is PSKCPHUJBJEFEV-QXMHVHEDSA-N. The full InChI is InChI=1S/C16H28O/c1-15(2,3)13-9-7-12(8-10-13)11-14(17)16(4,5)6/h11,13H,7-10H2,1-6H3/b12-11-.
What are the key properties of 1-(4-tert-butylcyclohexylidene)-3,3-dimethylbutan-2-one?
1-(4-tert-butylcyclohexylidene)-3,3-dimethylbutan-2-one has a molecular weight of 236.40 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylcyclohexylidene)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 15644980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).