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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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).