5-(4-acetamidobut-1-enyl)-2,4-dihydroxybenzoic acid

C13H15NO5 — CID 170489183

IUPAC5-(4-acetamidobut-1-enyl)-2,4-dihydroxybenzoic acid
SMILESCC(=O)NCCC=Cc1cc(C(=O)O)c(O)cc1O
InChIInChI=1S/C13H15NO5/c1-8(15)14-5-3-2-4-9-6-10(13(18)19)12(17)7-11(9)16/h2,4,6-7,16-17H,3,5H2,1H3,(H,14,15)(H,18,19)
InChIKeyVONLIPSEJHUNAU-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.34
Rot. Bonds5

About 5-(4-acetamidobut-1-enyl)-2,4-dihydroxybenzoic acid

5-(4-acetamidobut-1-enyl)-2,4-dihydroxybenzoic acid (PubChem CID 170489183) has the molecular formula C13H15NO5 and a molecular weight of 265.27 g/mol. Its IUPAC name is 5-(4-acetamidobut-1-enyl)-2,4-dihydroxybenzoic acid.

Molecular Properties

Compound Name5-(4-acetamidobut-1-enyl)-2,4-dihydroxybenzoic acid
PubChem CID170489183
Molecular FormulaC13H15NO5
Molecular Weight265.27 g/mol
Exact Mass265.10
IUPAC Name5-(4-acetamidobut-1-enyl)-2,4-dihydroxybenzoic acid
SMILESCC(=O)NCCC=Cc1cc(C(=O)O)c(O)cc1O
InChIInChI=1S/C13H15NO5/c1-8(15)14-5-3-2-4-9-6-10(13(18)19)12(17)7-11(9)16/h2,4,6-7,16-17H,3,5H2,1H3,(H,14,15)(H,18,19)
InChIKeyVONLIPSEJHUNAU-UHFFFAOYSA-N
XLogP1.34
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dihydroxy-5-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169474071
N-[4-(2-hydroxy-5-methylphenyl)but-3-enyl]acetamide
CID 170488274
3-(4-acetamidobut-1-enyl)-2-methylbenzoic acid
CID 170488958
2-(4-acetamidobut-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 170489593
N-[4-[2-hydroxy-4-(trifluoromethyl)phenyl]but-3-enyl]acetamide
CID 170489234
5-(4-amino-4-oxobut-1-enyl)-2,4-dihydroxybenzoic acid
CID 170798414
N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]acetamide
CID 170488999
N-[4-(3-amino-4-hydroxyphenyl)but-3-enyl]acetamide
CID 170488438
2-[2-(4-acetamidobut-1-enyl)phenyl]acetic acid
CID 170488957
N-[4-(3-amino-5-fluoro-2-methylphenyl)but-3-enyl]acetamide
CID 170488686
N-[4-(4-amino-2,5-dimethylphenyl)but-3-enyl]acetamide
CID 170488702
N-[4-(2,3,5-trichlorophenyl)but-3-enyl]acetamide
CID 170488463

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetamidobut-1-enyl)-2,4-dihydroxybenzoic acid?
The IUPAC name of 5-(4-acetamidobut-1-enyl)-2,4-dihydroxybenzoic acid (CID 170489183) is 5-(4-acetamidobut-1-enyl)-2,4-dihydroxybenzoic acid.
What is the SMILES notation for 5-(4-acetamidobut-1-enyl)-2,4-dihydroxybenzoic acid?
The canonical SMILES for 5-(4-acetamidobut-1-enyl)-2,4-dihydroxybenzoic acid is CC(=O)NCCC=Cc1cc(C(=O)O)c(O)cc1O.
What is the InChIKey of 5-(4-acetamidobut-1-enyl)-2,4-dihydroxybenzoic acid?
The InChIKey is VONLIPSEJHUNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-8(15)14-5-3-2-4-9-6-10(13(18)19)12(17)7-11(9)16/h2,4,6-7,16-17H,3,5H2,1H3,(H,14,15)(H,18,19).
What are the key properties of 5-(4-acetamidobut-1-enyl)-2,4-dihydroxybenzoic acid?
5-(4-acetamidobut-1-enyl)-2,4-dihydroxybenzoic acid has a molecular weight of 265.27 g/mol, XLogP of 1.34, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetamidobut-1-enyl)-2,4-dihydroxybenzoic acid is sourced from PubChem (CID 170489183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).