benzaldehyde;2-hydroxy-4-prop-2-enoylbenzoic acid

C17H14O5 — CID 175045349

IUPACbenzaldehyde;2-hydroxy-4-prop-2-enoylbenzoic acid
SMILESC=CC(=O)c1ccc(C(=O)O)c(O)c1.O=Cc1ccccc1
InChIInChI=1S/C10H8O4.C7H6O/c1-2-8(11)6-3-4-7(10(13)14)9(12)5-6;8-6-7-4-2-1-3-5-7/h2-5,12H,1H2,(H,13,14);1-6H
InChIKeyYRZMHVCWPSQBEN-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.96
Rot. Bonds4

About benzaldehyde;2-hydroxy-4-prop-2-enoylbenzoic acid

benzaldehyde;2-hydroxy-4-prop-2-enoylbenzoic acid (PubChem CID 175045349) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is benzaldehyde;2-hydroxy-4-prop-2-enoylbenzoic acid.

Molecular Properties

Compound Namebenzaldehyde;2-hydroxy-4-prop-2-enoylbenzoic acid
PubChem CID175045349
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Namebenzaldehyde;2-hydroxy-4-prop-2-enoylbenzoic acid
SMILESC=CC(=O)c1ccc(C(=O)O)c(O)c1.O=Cc1ccccc1
InChIInChI=1S/C10H8O4.C7H6O/c1-2-8(11)6-3-4-7(10(13)14)9(12)5-6;8-6-7-4-2-1-3-5-7/h2-5,12H,1H2,(H,13,14);1-6H
InChIKeyYRZMHVCWPSQBEN-UHFFFAOYSA-N
XLogP2.96
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzaldehyde;prop-2-enoyl chloride
CID 21322755
1-(2,4-dihydroxy-5-prop-2-enoylphenyl)prop-2-en-1-one
CID 90141470
4-hydroxybenzoic acid;2-hydroxyterephthalic acid
CID 174971569
benzaldehyde;carbonic acid;hydrate
CID 173060917
benzaldehyde;ethene
CID 22005957
3-prop-2-enoylnaphthalene-2-carboxylic acid
CID 152710041
benzaldehyde;3,4-dihydroxybenzaldehyde
CID 160880582
methanamine;1-phenylprop-2-en-1-one
CID 91395058
1-(4-benzoyl-3-ethoxyphenyl)prop-2-en-1-one
CID 90156822
benzaldehyde;hydrate
CID 86741597
2-hydroxy-4-(3-oxoprop-1-enyl)benzoic acid
CID 169459350
azanium 4-formylbenzoic acid
CID 21271797

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;2-hydroxy-4-prop-2-enoylbenzoic acid?
The IUPAC name of benzaldehyde;2-hydroxy-4-prop-2-enoylbenzoic acid (CID 175045349) is benzaldehyde;2-hydroxy-4-prop-2-enoylbenzoic acid.
What is the SMILES notation for benzaldehyde;2-hydroxy-4-prop-2-enoylbenzoic acid?
The canonical SMILES for benzaldehyde;2-hydroxy-4-prop-2-enoylbenzoic acid is C=CC(=O)c1ccc(C(=O)O)c(O)c1.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;2-hydroxy-4-prop-2-enoylbenzoic acid?
The InChIKey is YRZMHVCWPSQBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O4.C7H6O/c1-2-8(11)6-3-4-7(10(13)14)9(12)5-6;8-6-7-4-2-1-3-5-7/h2-5,12H,1H2,(H,13,14);1-6H.
What are the key properties of benzaldehyde;2-hydroxy-4-prop-2-enoylbenzoic acid?
benzaldehyde;2-hydroxy-4-prop-2-enoylbenzoic acid has a molecular weight of 298.29 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;2-hydroxy-4-prop-2-enoylbenzoic acid is sourced from PubChem (CID 175045349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).