3-(4-acetamidobut-1-enyl)-2-methylbenzoic acid

C14H17NO3 — CID 170488958

IUPAC3-(4-acetamidobut-1-enyl)-2-methylbenzoic acid
SMILESCC(=O)NCCC=Cc1cccc(C(=O)O)c1C
InChIInChI=1S/C14H17NO3/c1-10-12(6-3-4-9-15-11(2)16)7-5-8-13(10)14(17)18/h3,5-8H,4,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyYVJDFUVVGUJDCA-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.23
Rot. Bonds5

About 3-(4-acetamidobut-1-enyl)-2-methylbenzoic acid

3-(4-acetamidobut-1-enyl)-2-methylbenzoic acid (PubChem CID 170488958) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-(4-acetamidobut-1-enyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(4-acetamidobut-1-enyl)-2-methylbenzoic acid
PubChem CID170488958
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-(4-acetamidobut-1-enyl)-2-methylbenzoic acid
SMILESCC(=O)NCCC=Cc1cccc(C(=O)O)c1C
InChIInChI=1S/C14H17NO3/c1-10-12(6-3-4-9-15-11(2)16)7-5-8-13(10)14(17)18/h3,5-8H,4,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyYVJDFUVVGUJDCA-UHFFFAOYSA-N
XLogP2.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-acetamidoprop-1-enyl)-2-methylbenzoic acid
CID 169465735
2-[2-(4-acetamidobut-1-enyl)phenyl]acetic acid
CID 170488957
N-[4-(2-ethenylphenyl)but-3-enyl]acetamide
CID 170488202
N-[4-(3-amino-2-hydroxyphenyl)but-3-enyl]acetamide
CID 170488443
5-(4-acetamidobut-1-enyl)-2,4-dihydroxybenzoic acid
CID 170489183
N-(4-quinolin-8-ylbut-3-enyl)acetamide
CID 170488863
N-[4-(2-methoxyphenyl)but-3-enyl]acetamide
CID 170488272
N-[4-(2-fluoro-3-methyl-4-pyridinyl)but-3-enyl]acetamide
CID 170489742
2-(4-acetamidobut-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 170489593
N-(4-dibenzofuran-4-ylbut-3-enyl)acetamide
CID 170489640
N-[4-(3-methylphenyl)but-3-enyl]acetamide
CID 170488073
N-[4-(1H-indol-7-yl)but-3-enyl]acetamide
CID 170488819

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetamidobut-1-enyl)-2-methylbenzoic acid?
The IUPAC name of 3-(4-acetamidobut-1-enyl)-2-methylbenzoic acid (CID 170488958) is 3-(4-acetamidobut-1-enyl)-2-methylbenzoic acid.
What is the SMILES notation for 3-(4-acetamidobut-1-enyl)-2-methylbenzoic acid?
The canonical SMILES for 3-(4-acetamidobut-1-enyl)-2-methylbenzoic acid is CC(=O)NCCC=Cc1cccc(C(=O)O)c1C.
What is the InChIKey of 3-(4-acetamidobut-1-enyl)-2-methylbenzoic acid?
The InChIKey is YVJDFUVVGUJDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10-12(6-3-4-9-15-11(2)16)7-5-8-13(10)14(17)18/h3,5-8H,4,9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-(4-acetamidobut-1-enyl)-2-methylbenzoic acid?
3-(4-acetamidobut-1-enyl)-2-methylbenzoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetamidobut-1-enyl)-2-methylbenzoic acid is sourced from PubChem (CID 170488958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).