1-cyclohepta-1,4-dien-1-yl-2-hydroxy-2-methylpropan-1-one

C11H16O2 — CID 143165492

IUPAC1-cyclohepta-1,4-dien-1-yl-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)C1=CCC=CCC1
InChIInChI=1S/C11H16O2/c1-11(2,13)10(12)9-7-5-3-4-6-8-9/h3-4,7,13H,5-6,8H2,1-2H3
InChIKeyOZHBUCXCGYNBRO-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.99
Rot. Bonds2

About 1-cyclohepta-1,4-dien-1-yl-2-hydroxy-2-methylpropan-1-one

1-cyclohepta-1,4-dien-1-yl-2-hydroxy-2-methylpropan-1-one (PubChem CID 143165492) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-cyclohepta-1,4-dien-1-yl-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-cyclohepta-1,4-dien-1-yl-2-hydroxy-2-methylpropan-1-one
PubChem CID143165492
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-cyclohepta-1,4-dien-1-yl-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)C1=CCC=CCC1
InChIInChI=1S/C11H16O2/c1-11(2,13)10(12)9-7-5-3-4-6-8-9/h3-4,7,13H,5-6,8H2,1-2H3
InChIKeyOZHBUCXCGYNBRO-UHFFFAOYSA-N
XLogP1.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohepta-1,4-dien-1-yl-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-cyclohepta-1,4-dien-1-yl-2-hydroxy-2-methylpropan-1-one (CID 143165492) is 1-cyclohepta-1,4-dien-1-yl-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-cyclohepta-1,4-dien-1-yl-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-cyclohepta-1,4-dien-1-yl-2-hydroxy-2-methylpropan-1-one is CC(C)(O)C(=O)C1=CCC=CCC1.
What is the InChIKey of 1-cyclohepta-1,4-dien-1-yl-2-hydroxy-2-methylpropan-1-one?
The InChIKey is OZHBUCXCGYNBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-11(2,13)10(12)9-7-5-3-4-6-8-9/h3-4,7,13H,5-6,8H2,1-2H3.
What are the key properties of 1-cyclohepta-1,4-dien-1-yl-2-hydroxy-2-methylpropan-1-one?
1-cyclohepta-1,4-dien-1-yl-2-hydroxy-2-methylpropan-1-one has a molecular weight of 180.25 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohepta-1,4-dien-1-yl-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 143165492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).