3,5-bis(dodecanoylamino)benzoic acid

C31H52N2O4 — CID 3575091

IUPAC3,5-bis(dodecanoylamino)benzoic acid
SMILESCCCCCCCCCCCC(=O)Nc1cc(NC(=O)CCCCCCCCCCC)cc(C(=O)O)c1
InChIInChI=1S/C31H52N2O4/c1-3-5-7-9-11-13-15-17-19-21-29(34)32-27-23-26(31(36)37)24-28(25-27)33-30(35)22-20-18-16-14-12-10-8-6-4-2/h23-25H,3-22H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)
InChIKeyJGRRCEIUQOAGPC-UHFFFAOYSA-N
MW516.77 g/mol
LogP9.10
Rot. Bonds23

About 3,5-bis(dodecanoylamino)benzoic acid

3,5-bis(dodecanoylamino)benzoic acid (PubChem CID 3575091) has the molecular formula C31H52N2O4 and a molecular weight of 516.77 g/mol. Its IUPAC name is 3,5-bis(dodecanoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-bis(dodecanoylamino)benzoic acid
PubChem CID3575091
Molecular FormulaC31H52N2O4
Molecular Weight516.77 g/mol
Exact Mass516.39
IUPAC Name3,5-bis(dodecanoylamino)benzoic acid
SMILESCCCCCCCCCCCC(=O)Nc1cc(NC(=O)CCCCCCCCCCC)cc(C(=O)O)c1
InChIInChI=1S/C31H52N2O4/c1-3-5-7-9-11-13-15-17-19-21-29(34)32-27-23-26(31(36)37)24-28(25-27)33-30(35)22-20-18-16-14-12-10-8-6-4-2/h23-25H,3-22H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)
InChIKeyJGRRCEIUQOAGPC-UHFFFAOYSA-N
XLogP9.10
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.77
LogP ≤ 59.10
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(tridecanoylamino)benzoic acid
CID 142485960
5-(dodecanoylamino)benzene-1,3-dicarboxylic acid
CID 2832516
dimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate
CID 3567810
dimethyl 5-(nonanoylamino)benzene-1,3-dicarboxylate
CID 3527514
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N-(3,5-dichlorophenyl)nonanamide
CID 3459184
N-phenylheptatetracontanamide
CID 150503307
N-phenylpentacosanamide
CID 19025260
N-(3,5-ditert-butyl-4-hydroxyphenyl)octanamide
CID 14988663
N,N'-bis(3,5-diacetylphenyl)octanediamide
CID 15541279
3-(heptanoylamino)benzamide
CID 54789184
5-(octadecylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 58559835

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(dodecanoylamino)benzoic acid?
The IUPAC name of 3,5-bis(dodecanoylamino)benzoic acid (CID 3575091) is 3,5-bis(dodecanoylamino)benzoic acid.
What is the SMILES notation for 3,5-bis(dodecanoylamino)benzoic acid?
The canonical SMILES for 3,5-bis(dodecanoylamino)benzoic acid is CCCCCCCCCCCC(=O)Nc1cc(NC(=O)CCCCCCCCCCC)cc(C(=O)O)c1.
What is the InChIKey of 3,5-bis(dodecanoylamino)benzoic acid?
The InChIKey is JGRRCEIUQOAGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N2O4/c1-3-5-7-9-11-13-15-17-19-21-29(34)32-27-23-26(31(36)37)24-28(25-27)33-30(35)22-20-18-16-14-12-10-8-6-4-2/h23-25H,3-22H2,1-2H3,(H,32,34)(H,33,35)(H,36,37).
What are the key properties of 3,5-bis(dodecanoylamino)benzoic acid?
3,5-bis(dodecanoylamino)benzoic acid has a molecular weight of 516.77 g/mol, XLogP of 9.10, 23 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(dodecanoylamino)benzoic acid is sourced from PubChem (CID 3575091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).