1-(3-hydroxyphenyl)-2-methylidenebut-3-en-1-one

C11H10O2 — CID 166648585

IUPAC1-(3-hydroxyphenyl)-2-methylidenebut-3-en-1-one
SMILESC=CC(=C)C(=O)c1cccc(O)c1
InChIInChI=1S/C11H10O2/c1-3-8(2)11(13)9-5-4-6-10(12)7-9/h3-7,12H,1-2H2
InChIKeyPSTZARGIJMQNGS-UHFFFAOYSA-N
MW174.20 g/mol
LogP2.32
Rot. Bonds3

About 1-(3-hydroxyphenyl)-2-methylidenebut-3-en-1-one

1-(3-hydroxyphenyl)-2-methylidenebut-3-en-1-one (PubChem CID 166648585) has the molecular formula C11H10O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is 1-(3-hydroxyphenyl)-2-methylidenebut-3-en-1-one.

Molecular Properties

Compound Name1-(3-hydroxyphenyl)-2-methylidenebut-3-en-1-one
PubChem CID166648585
Molecular FormulaC11H10O2
Molecular Weight174.20 g/mol
Exact Mass174.07
IUPAC Name1-(3-hydroxyphenyl)-2-methylidenebut-3-en-1-one
SMILESC=CC(=C)C(=O)c1cccc(O)c1
InChIInChI=1S/C11H10O2/c1-3-8(2)11(13)9-5-4-6-10(12)7-9/h3-7,12H,1-2H2
InChIKeyPSTZARGIJMQNGS-UHFFFAOYSA-N
XLogP2.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxyphenyl)-2-methylidenebut-3-en-1-one?
The IUPAC name of 1-(3-hydroxyphenyl)-2-methylidenebut-3-en-1-one (CID 166648585) is 1-(3-hydroxyphenyl)-2-methylidenebut-3-en-1-one.
What is the SMILES notation for 1-(3-hydroxyphenyl)-2-methylidenebut-3-en-1-one?
The canonical SMILES for 1-(3-hydroxyphenyl)-2-methylidenebut-3-en-1-one is C=CC(=C)C(=O)c1cccc(O)c1.
What is the InChIKey of 1-(3-hydroxyphenyl)-2-methylidenebut-3-en-1-one?
The InChIKey is PSTZARGIJMQNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2/c1-3-8(2)11(13)9-5-4-6-10(12)7-9/h3-7,12H,1-2H2.
What are the key properties of 1-(3-hydroxyphenyl)-2-methylidenebut-3-en-1-one?
1-(3-hydroxyphenyl)-2-methylidenebut-3-en-1-one has a molecular weight of 174.20 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxyphenyl)-2-methylidenebut-3-en-1-one is sourced from PubChem (CID 166648585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).