4-acetamidobenzoic acid;butanoic acid

C13H17NO5 — CID 159836092

IUPAC4-acetamidobenzoic acid;butanoic acid
SMILESCC(=O)Nc1ccc(C(=O)O)cc1.CCCC(=O)O
InChIInChI=1S/C9H9NO3.C4H8O2/c1-6(11)10-8-4-2-7(3-5-8)9(12)13;1-2-3-4(5)6/h2-5H,1H3,(H,10,11)(H,12,13);2-3H2,1H3,(H,5,6)
InChIKeyNOCBMCMAWCSOPZ-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.21
Rot. Bonds4

About 4-acetamidobenzoic acid;butanoic acid

4-acetamidobenzoic acid;butanoic acid (PubChem CID 159836092) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-acetamidobenzoic acid;butanoic acid.

Molecular Properties

Compound Name4-acetamidobenzoic acid;butanoic acid
PubChem CID159836092
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name4-acetamidobenzoic acid;butanoic acid
SMILESCC(=O)Nc1ccc(C(=O)O)cc1.CCCC(=O)O
InChIInChI=1S/C9H9NO3.C4H8O2/c1-6(11)10-8-4-2-7(3-5-8)9(12)13;1-2-3-4(5)6/h2-5H,1H3,(H,10,11)(H,12,13);2-3H2,1H3,(H,5,6)
InChIKeyNOCBMCMAWCSOPZ-UHFFFAOYSA-N
XLogP2.21
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-acetamidoanilino)benzoic acid
CID 11425691
4-[[4-[(4-acetamidobenzoyl)amino]benzoyl]amino]benzoic acid
CID 155141284
4-[(4-acetamidophenyl)methylamino]benzoic acid
CID 43139218
4-[(4-acetamidobenzoyl)amino]-4-methylpentanoic acid
CID 62042412
4-acetamidobenzoic acid;(2S)-1-(dimethylamino)propan-2-ol
CID 76964719
N-(4-nonanoylphenyl)acetamide
CID 65449309
4-[(4-ethylphenyl)carbamoylamino]benzoic acid
CID 23551476
5-(4-acetamidophenyl)-5-oxopentanoic acid;5-(4-aminophenyl)-5-oxopentanoic acid
CID 158553917
4-[(2E)-2-(4-carboxybutan-2-ylidene)hydrazinyl]benzoic acid
CID 5354683
N-[4-(1-aminobutylideneamino)phenyl]acetamide
CID 63174235
4-(3-oxobutylcarbamoylamino)benzoic acid
CID 108894964
propanoic acid;terephthalic acid
CID 158352815

Frequently Asked Questions

What is the IUPAC name of 4-acetamidobenzoic acid;butanoic acid?
The IUPAC name of 4-acetamidobenzoic acid;butanoic acid (CID 159836092) is 4-acetamidobenzoic acid;butanoic acid.
What is the SMILES notation for 4-acetamidobenzoic acid;butanoic acid?
The canonical SMILES for 4-acetamidobenzoic acid;butanoic acid is CC(=O)Nc1ccc(C(=O)O)cc1.CCCC(=O)O.
What is the InChIKey of 4-acetamidobenzoic acid;butanoic acid?
The InChIKey is NOCBMCMAWCSOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3.C4H8O2/c1-6(11)10-8-4-2-7(3-5-8)9(12)13;1-2-3-4(5)6/h2-5H,1H3,(H,10,11)(H,12,13);2-3H2,1H3,(H,5,6).
What are the key properties of 4-acetamidobenzoic acid;butanoic acid?
4-acetamidobenzoic acid;butanoic acid has a molecular weight of 267.28 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamidobenzoic acid;butanoic acid is sourced from PubChem (CID 159836092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).