5-(dodecanoylamino)benzene-1,3-dicarboxylic acid

C20H29NO5 — CID 2832516

IUPAC5-(dodecanoylamino)benzene-1,3-dicarboxylic acid
SMILESCCCCCCCCCCCC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C20H29NO5/c1-2-3-4-5-6-7-8-9-10-11-18(22)21-17-13-15(19(23)24)12-16(14-17)20(25)26/h12-14H,2-11H2,1H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyNUPLCALTZIZREL-UHFFFAOYSA-N
MW363.45 g/mol
LogP4.94
Rot. Bonds13

About 5-(dodecanoylamino)benzene-1,3-dicarboxylic acid

5-(dodecanoylamino)benzene-1,3-dicarboxylic acid (PubChem CID 2832516) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is 5-(dodecanoylamino)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(dodecanoylamino)benzene-1,3-dicarboxylic acid
PubChem CID2832516
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name5-(dodecanoylamino)benzene-1,3-dicarboxylic acid
SMILESCCCCCCCCCCCC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C20H29NO5/c1-2-3-4-5-6-7-8-9-10-11-18(22)21-17-13-15(19(23)24)12-16(14-17)20(25)26/h12-14H,2-11H2,1H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyNUPLCALTZIZREL-UHFFFAOYSA-N
XLogP4.94
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-bis(dodecanoylamino)benzoic acid
CID 3575091
3,5-bis(tridecanoylamino)benzoic acid
CID 142485960
dimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate
CID 3567810
dimethyl 5-(nonanoylamino)benzene-1,3-dicarboxylate
CID 3527514
N,N'-bis(3,5-diacetylphenyl)octanediamide
CID 15541279
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N-(3,5-dichlorophenyl)nonanamide
CID 3459184
5-(octadecylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 58559835
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
benzene-1,3,5-tricarboxylic acid;tris(heptanamide)
CID 67992233
benzene-1,3,5-tricarboxylic acid;tris(octanamide)
CID 67992226

Frequently Asked Questions

What is the IUPAC name of 5-(dodecanoylamino)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(dodecanoylamino)benzene-1,3-dicarboxylic acid (CID 2832516) is 5-(dodecanoylamino)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(dodecanoylamino)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(dodecanoylamino)benzene-1,3-dicarboxylic acid is CCCCCCCCCCCC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-(dodecanoylamino)benzene-1,3-dicarboxylic acid?
The InChIKey is NUPLCALTZIZREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5/c1-2-3-4-5-6-7-8-9-10-11-18(22)21-17-13-15(19(23)24)12-16(14-17)20(25)26/h12-14H,2-11H2,1H3,(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 5-(dodecanoylamino)benzene-1,3-dicarboxylic acid?
5-(dodecanoylamino)benzene-1,3-dicarboxylic acid has a molecular weight of 363.45 g/mol, XLogP of 4.94, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dodecanoylamino)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 2832516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).