1-cyclohexa-1,5-dien-1-yl-2,2-dimethylpropan-1-one

C11H16O — CID 19747828

IUPAC1-cyclohexa-1,5-dien-1-yl-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1=CCCC=C1
InChIInChI=1S/C11H16O/c1-11(2,3)10(12)9-7-5-4-6-8-9/h5,7-8H,4,6H2,1-3H3
InChIKeyPRNYJKDSBZQPDT-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.88
Rot. Bonds1

About 1-cyclohexa-1,5-dien-1-yl-2,2-dimethylpropan-1-one

1-cyclohexa-1,5-dien-1-yl-2,2-dimethylpropan-1-one (PubChem CID 19747828) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-yl-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-cyclohexa-1,5-dien-1-yl-2,2-dimethylpropan-1-one
PubChem CID19747828
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name1-cyclohexa-1,5-dien-1-yl-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1=CCCC=C1
InChIInChI=1S/C11H16O/c1-11(2,3)10(12)9-7-5-4-6-8-9/h5,7-8H,4,6H2,1-3H3
InChIKeyPRNYJKDSBZQPDT-UHFFFAOYSA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-yl-2,2-dimethylpropan-1-one?
The IUPAC name of 1-cyclohexa-1,5-dien-1-yl-2,2-dimethylpropan-1-one (CID 19747828) is 1-cyclohexa-1,5-dien-1-yl-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-cyclohexa-1,5-dien-1-yl-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-cyclohexa-1,5-dien-1-yl-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)C1=CCCC=C1.
What is the InChIKey of 1-cyclohexa-1,5-dien-1-yl-2,2-dimethylpropan-1-one?
The InChIKey is PRNYJKDSBZQPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-11(2,3)10(12)9-7-5-4-6-8-9/h5,7-8H,4,6H2,1-3H3.
What are the key properties of 1-cyclohexa-1,5-dien-1-yl-2,2-dimethylpropan-1-one?
1-cyclohexa-1,5-dien-1-yl-2,2-dimethylpropan-1-one has a molecular weight of 164.25 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,5-dien-1-yl-2,2-dimethylpropan-1-one is sourced from PubChem (CID 19747828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).