4-hydroxy-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one

C9H10O2 — CID 91172213

IUPAC4-hydroxy-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one
SMILESC=C(C)C1(O)C=CC(=O)C=C1
InChIInChI=1S/C9H10O2/c1-7(2)9(11)5-3-8(10)4-6-9/h3-6,11H,1H2,2H3
InChIKeyJCLKMSFNOGJGCK-UHFFFAOYSA-N
MW150.18 g/mol
LogP0.99
Rot. Bonds1

About 4-hydroxy-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one

4-hydroxy-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one (PubChem CID 91172213) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is 4-hydroxy-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-hydroxy-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one
PubChem CID91172213
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name4-hydroxy-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one
SMILESC=C(C)C1(O)C=CC(=O)C=C1
InChIInChI=1S/C9H10O2/c1-7(2)9(11)5-3-8(10)4-6-9/h3-6,11H,1H2,2H3
InChIKeyJCLKMSFNOGJGCK-UHFFFAOYSA-N
XLogP0.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 50.99
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 4-hydroxy-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-hydroxy-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one (CID 91172213) is 4-hydroxy-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-hydroxy-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-hydroxy-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one is C=C(C)C1(O)C=CC(=O)C=C1.
What is the InChIKey of 4-hydroxy-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one?
The InChIKey is JCLKMSFNOGJGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c1-7(2)9(11)5-3-8(10)4-6-9/h3-6,11H,1H2,2H3.
What are the key properties of 4-hydroxy-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one?
4-hydroxy-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one has a molecular weight of 150.18 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 91172213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).