2-[3-[(Z)-but-1-enyl]-4-methylphenyl]-2-hydroxyethenone

C13H14O2 — CID 176957760

IUPAC2-[3-[(Z)-but-1-enyl]-4-methylphenyl]-2-hydroxyethenone
SMILESCC/C=C\c1cc(C(O)=C=O)ccc1C
InChIInChI=1S/C13H14O2/c1-3-4-5-11-8-12(13(15)9-14)7-6-10(11)2/h4-8,15H,3H2,1-2H3/b5-4-
InChIKeyJWAFSHABSRPSII-PLNGDYQASA-N
MW202.25 g/mol
LogP3.15
Rot. Bonds3

About 2-[3-[(Z)-but-1-enyl]-4-methylphenyl]-2-hydroxyethenone

2-[3-[(Z)-but-1-enyl]-4-methylphenyl]-2-hydroxyethenone (PubChem CID 176957760) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-[3-[(Z)-but-1-enyl]-4-methylphenyl]-2-hydroxyethenone.

Molecular Properties

Compound Name2-[3-[(Z)-but-1-enyl]-4-methylphenyl]-2-hydroxyethenone
PubChem CID176957760
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name2-[3-[(Z)-but-1-enyl]-4-methylphenyl]-2-hydroxyethenone
SMILESCC/C=C\c1cc(C(O)=C=O)ccc1C
InChIInChI=1S/C13H14O2/c1-3-4-5-11-8-12(13(15)9-14)7-6-10(11)2/h4-8,15H,3H2,1-2H3/b5-4-
InChIKeyJWAFSHABSRPSII-PLNGDYQASA-N
XLogP3.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

3-(3-aminoprop-1-enyl)-4-methylbenzoic acid
CID 169463798
1-[3-(3-chloroprop-1-enyl)-4-methylphenyl]ethanone
CID 169477614
ethane;4-hexa-3,4-dien-3-yl-1-methyl-2-[(Z)-prop-1-enyl]benzene
CID 142289404
S-[3-(5-acetyl-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169457521
3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid
CID 117062155
methyl 4-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]benzoate
CID 167262821
methyl 3-(3-acetamidoprop-1-enyl)-4-methylbenzoate
CID 169465993
(E)-5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 82076937
5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 171372505
(E)-3-[5-(butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 81476908
(E)-3-[2-methyl-5-(pentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 81488598
3-(3-methoxy-3-oxoprop-1-enyl)-4-methylbenzoic acid
CID 169479183

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-but-1-enyl]-4-methylphenyl]-2-hydroxyethenone?
The IUPAC name of 2-[3-[(Z)-but-1-enyl]-4-methylphenyl]-2-hydroxyethenone (CID 176957760) is 2-[3-[(Z)-but-1-enyl]-4-methylphenyl]-2-hydroxyethenone.
What is the SMILES notation for 2-[3-[(Z)-but-1-enyl]-4-methylphenyl]-2-hydroxyethenone?
The canonical SMILES for 2-[3-[(Z)-but-1-enyl]-4-methylphenyl]-2-hydroxyethenone is CC/C=C\c1cc(C(O)=C=O)ccc1C.
What is the InChIKey of 2-[3-[(Z)-but-1-enyl]-4-methylphenyl]-2-hydroxyethenone?
The InChIKey is JWAFSHABSRPSII-PLNGDYQASA-N. The full InChI is InChI=1S/C13H14O2/c1-3-4-5-11-8-12(13(15)9-14)7-6-10(11)2/h4-8,15H,3H2,1-2H3/b5-4-.
What are the key properties of 2-[3-[(Z)-but-1-enyl]-4-methylphenyl]-2-hydroxyethenone?
2-[3-[(Z)-but-1-enyl]-4-methylphenyl]-2-hydroxyethenone has a molecular weight of 202.25 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-but-1-enyl]-4-methylphenyl]-2-hydroxyethenone is sourced from PubChem (CID 176957760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).