2-[bis(octadec-1-enyl)carbamoyl]benzoic acid

C44H75NO3 — CID 139819843

IUPAC2-[bis(octadec-1-enyl)carbamoyl]benzoic acid
SMILESCCCCCCCCCCCCCCCCC=CN(C=CCCCCCCCCCCCCCCCC)C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C44H75NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-45(43(46)41-37-33-34-38-42(41)44(47)48)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-40H,3-32H2,1-2H3,(H,47,48)
InChIKeyTVOWYVONDNAOND-UHFFFAOYSA-N
MW666.09 g/mol
LogP14.60
Rot. Bonds34

About 2-[bis(octadec-1-enyl)carbamoyl]benzoic acid

2-[bis(octadec-1-enyl)carbamoyl]benzoic acid (PubChem CID 139819843) has the molecular formula C44H75NO3 and a molecular weight of 666.09 g/mol. Its IUPAC name is 2-[bis(octadec-1-enyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[bis(octadec-1-enyl)carbamoyl]benzoic acid
PubChem CID139819843
Molecular FormulaC44H75NO3
Molecular Weight666.09 g/mol
Exact Mass665.57
IUPAC Name2-[bis(octadec-1-enyl)carbamoyl]benzoic acid
SMILESCCCCCCCCCCCCCCCCC=CN(C=CCCCCCCCCCCCCCCCC)C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C44H75NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-45(43(46)41-37-33-34-38-42(41)44(47)48)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-40H,3-32H2,1-2H3,(H,47,48)
InChIKeyTVOWYVONDNAOND-UHFFFAOYSA-N
XLogP14.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.09
LogP ≤ 514.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-benzoyl-N,N-bis(octadec-1-enyl)benzamide
CID 139819792
decane;phthalic acid
CID 158763790
2,4-dichloro-N,N-bis(octadec-1-enyl)benzamide
CID 139819781
2-nonadec-9-enoxycarbonylbenzoic acid
CID 66690884
2-hept-1-enylbenzoic acid
CID 70379014
2-(octadec-9-enoylamino)benzoic acid
CID 54292093
2-(octadec-9-enylamino)benzoic acid
CID 54408716
2-[hexyl(2-hydroxyethyl)carbamoyl]benzoic acid
CID 60949991
3-methoxy-N,N-bis(octadec-1-enyl)benzamide
CID 139819846
docosane;2-hydroxybenzoic acid
CID 161423500
N-ethyl-N-[(E)-hexadec-1-enyl]aniline
CID 22151150
2-[2-[[(E)-octadec-9-enoyl]amino]ethoxycarbonyl]benzoic acid
CID 6365839

Frequently Asked Questions

What is the IUPAC name of 2-[bis(octadec-1-enyl)carbamoyl]benzoic acid?
The IUPAC name of 2-[bis(octadec-1-enyl)carbamoyl]benzoic acid (CID 139819843) is 2-[bis(octadec-1-enyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[bis(octadec-1-enyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[bis(octadec-1-enyl)carbamoyl]benzoic acid is CCCCCCCCCCCCCCCCC=CN(C=CCCCCCCCCCCCCCCCC)C(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[bis(octadec-1-enyl)carbamoyl]benzoic acid?
The InChIKey is TVOWYVONDNAOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H75NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-45(43(46)41-37-33-34-38-42(41)44(47)48)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-40H,3-32H2,1-2H3,(H,47,48).
What are the key properties of 2-[bis(octadec-1-enyl)carbamoyl]benzoic acid?
2-[bis(octadec-1-enyl)carbamoyl]benzoic acid has a molecular weight of 666.09 g/mol, XLogP of 14.60, 34 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(octadec-1-enyl)carbamoyl]benzoic acid is sourced from PubChem (CID 139819843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).