4-cyclohexa-1,5-dien-1-yl-4-hydroxy-3,3-dimethylbutan-2-one

C12H18O2 — CID 144925662

IUPAC4-cyclohexa-1,5-dien-1-yl-4-hydroxy-3,3-dimethylbutan-2-one
SMILESCC(=O)C(C)(C)C(O)C1=CCCC=C1
InChIInChI=1S/C12H18O2/c1-9(13)12(2,3)11(14)10-7-5-4-6-8-10/h5,7-8,11,14H,4,6H2,1-3H3
InChIKeyQCENBWCWJIGUDE-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.24
Rot. Bonds3

About 4-cyclohexa-1,5-dien-1-yl-4-hydroxy-3,3-dimethylbutan-2-one

4-cyclohexa-1,5-dien-1-yl-4-hydroxy-3,3-dimethylbutan-2-one (PubChem CID 144925662) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 4-cyclohexa-1,5-dien-1-yl-4-hydroxy-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name4-cyclohexa-1,5-dien-1-yl-4-hydroxy-3,3-dimethylbutan-2-one
PubChem CID144925662
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name4-cyclohexa-1,5-dien-1-yl-4-hydroxy-3,3-dimethylbutan-2-one
SMILESCC(=O)C(C)(C)C(O)C1=CCCC=C1
InChIInChI=1S/C12H18O2/c1-9(13)12(2,3)11(14)10-7-5-4-6-8-10/h5,7-8,11,14H,4,6H2,1-3H3
InChIKeyQCENBWCWJIGUDE-UHFFFAOYSA-N
XLogP2.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,5-dien-1-yl-4-hydroxy-3,3-dimethylbutan-2-one?
The IUPAC name of 4-cyclohexa-1,5-dien-1-yl-4-hydroxy-3,3-dimethylbutan-2-one (CID 144925662) is 4-cyclohexa-1,5-dien-1-yl-4-hydroxy-3,3-dimethylbutan-2-one.
What is the SMILES notation for 4-cyclohexa-1,5-dien-1-yl-4-hydroxy-3,3-dimethylbutan-2-one?
The canonical SMILES for 4-cyclohexa-1,5-dien-1-yl-4-hydroxy-3,3-dimethylbutan-2-one is CC(=O)C(C)(C)C(O)C1=CCCC=C1.
What is the InChIKey of 4-cyclohexa-1,5-dien-1-yl-4-hydroxy-3,3-dimethylbutan-2-one?
The InChIKey is QCENBWCWJIGUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-9(13)12(2,3)11(14)10-7-5-4-6-8-10/h5,7-8,11,14H,4,6H2,1-3H3.
What are the key properties of 4-cyclohexa-1,5-dien-1-yl-4-hydroxy-3,3-dimethylbutan-2-one?
4-cyclohexa-1,5-dien-1-yl-4-hydroxy-3,3-dimethylbutan-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,5-dien-1-yl-4-hydroxy-3,3-dimethylbutan-2-one is sourced from PubChem (CID 144925662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).