4-[(4,4-dimethyl-3-oxopent-1-enyl)amino]benzoic acid

C14H17NO3 — CID 889304

IUPAC4-[(4,4-dimethyl-3-oxopent-1-enyl)amino]benzoic acid
SMILESCC(C)(C)C(=O)C=CNc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H17NO3/c1-14(2,3)12(16)8-9-15-11-6-4-10(5-7-11)13(17)18/h4-9,15H,1-3H3,(H,17,18)
InChIKeyJSIQBGBRGGPCIG-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.93
Rot. Bonds4

About 4-[(4,4-dimethyl-3-oxopent-1-enyl)amino]benzoic acid

4-[(4,4-dimethyl-3-oxopent-1-enyl)amino]benzoic acid (PubChem CID 889304) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-[(4,4-dimethyl-3-oxopent-1-enyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(4,4-dimethyl-3-oxopent-1-enyl)amino]benzoic acid
PubChem CID889304
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name4-[(4,4-dimethyl-3-oxopent-1-enyl)amino]benzoic acid
SMILESCC(C)(C)C(=O)C=CNc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H17NO3/c1-14(2,3)12(16)8-9-15-11-6-4-10(5-7-11)13(17)18/h4-9,15H,1-3H3,(H,17,18)
InChIKeyJSIQBGBRGGPCIG-UHFFFAOYSA-N
XLogP2.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoic acid
CID 131874294
4-[[3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoic acid
CID 890469
(E)-1-(4-chloro-3-fluoroanilino)-4,4-dimethylpent-1-en-3-one
CID 9003905
4-(2,2-dicyanoethenylamino)benzoic acid
CID 168511874
4-[[3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]amino]benzoic acid
CID 3507537
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
(E)-1-(4-tert-butylphenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 139030212
4-[[(Z)-2-(prop-2-enylideneamino)ethenyl]amino]benzoic acid
CID 143301404
(E)-1-(2-ethylanilino)-4,4-dimethylpent-1-en-3-one
CID 126113506
4-[(2-methoxy-2-oxoethyl)amino]benzoic acid
CID 898305
terephthalic acid
CID 160582437
(E)-1-(4-tert-butylphenyl)-3-(4-nitroanilino)prop-2-en-1-one
CID 139030214

Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-dimethyl-3-oxopent-1-enyl)amino]benzoic acid?
The IUPAC name of 4-[(4,4-dimethyl-3-oxopent-1-enyl)amino]benzoic acid (CID 889304) is 4-[(4,4-dimethyl-3-oxopent-1-enyl)amino]benzoic acid.
What is the SMILES notation for 4-[(4,4-dimethyl-3-oxopent-1-enyl)amino]benzoic acid?
The canonical SMILES for 4-[(4,4-dimethyl-3-oxopent-1-enyl)amino]benzoic acid is CC(C)(C)C(=O)C=CNc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(4,4-dimethyl-3-oxopent-1-enyl)amino]benzoic acid?
The InChIKey is JSIQBGBRGGPCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-14(2,3)12(16)8-9-15-11-6-4-10(5-7-11)13(17)18/h4-9,15H,1-3H3,(H,17,18).
What are the key properties of 4-[(4,4-dimethyl-3-oxopent-1-enyl)amino]benzoic acid?
4-[(4,4-dimethyl-3-oxopent-1-enyl)amino]benzoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-dimethyl-3-oxopent-1-enyl)amino]benzoic acid is sourced from PubChem (CID 889304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).