2-[2-[[(E)-octadec-9-enoyl]amino]ethoxycarbonyl]benzoic acid

C28H43NO5 — CID 6365839

IUPAC2-[2-[[(E)-octadec-9-enoyl]amino]ethoxycarbonyl]benzoic acid
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C28H43NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26(30)29-22-23-34-28(33)25-20-18-17-19-24(25)27(31)32/h9-10,17-20H,2-8,11-16,21-23H2,1H3,(H,29,30)(H,31,32)/b10-9+
InChIKeyXZSQNMZQGKVKGD-MDZDMXLPSA-N
MW473.65 g/mol
LogP6.70
Rot. Bonds20

About 2-[2-[[(E)-octadec-9-enoyl]amino]ethoxycarbonyl]benzoic acid

2-[2-[[(E)-octadec-9-enoyl]amino]ethoxycarbonyl]benzoic acid (PubChem CID 6365839) has the molecular formula C28H43NO5 and a molecular weight of 473.65 g/mol. Its IUPAC name is 2-[2-[[(E)-octadec-9-enoyl]amino]ethoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[(E)-octadec-9-enoyl]amino]ethoxycarbonyl]benzoic acid
PubChem CID6365839
Molecular FormulaC28H43NO5
Molecular Weight473.65 g/mol
Exact Mass473.31
IUPAC Name2-[2-[[(E)-octadec-9-enoyl]amino]ethoxycarbonyl]benzoic acid
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C28H43NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26(30)29-22-23-34-28(33)25-20-18-17-19-24(25)27(31)32/h9-10,17-20H,2-8,11-16,21-23H2,1H3,(H,29,30)(H,31,32)/b10-9+
InChIKeyXZSQNMZQGKVKGD-MDZDMXLPSA-N
XLogP6.70
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.65
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-[2-(octadec-9-enoylamino)ethoxycarbonyl]benzoate
CID 53437977
2-nonadec-9-enoxycarbonylbenzoic acid
CID 66690884
2-O-[(E)-undec-2-enyl] 1-O-undecyl benzene-1,2-dicarboxylate
CID 6423847
ethene;2-octoxycarbonylbenzoic acid
CID 157320546
2-(octadec-9-enoylamino)benzoic acid
CID 54292093
(9Z,12Z)-N-(2-phenylethyl)octadeca-9,12-dienamide
CID 162516977
2-[[(Z)-octadec-9-enoyl]amino]ethyl prop-2-enoate
CID 134514748
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
CID 172705473
CID 172705473
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
N-[2-[[(E)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 172898525
N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 58048841

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(E)-octadec-9-enoyl]amino]ethoxycarbonyl]benzoic acid?
The IUPAC name of 2-[2-[[(E)-octadec-9-enoyl]amino]ethoxycarbonyl]benzoic acid (CID 6365839) is 2-[2-[[(E)-octadec-9-enoyl]amino]ethoxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[2-[[(E)-octadec-9-enoyl]amino]ethoxycarbonyl]benzoic acid?
The canonical SMILES for 2-[2-[[(E)-octadec-9-enoyl]amino]ethoxycarbonyl]benzoic acid is CCCCCCCC/C=C/CCCCCCCC(=O)NCCOC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[[(E)-octadec-9-enoyl]amino]ethoxycarbonyl]benzoic acid?
The InChIKey is XZSQNMZQGKVKGD-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H43NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26(30)29-22-23-34-28(33)25-20-18-17-19-24(25)27(31)32/h9-10,17-20H,2-8,11-16,21-23H2,1H3,(H,29,30)(H,31,32)/b10-9+.
What are the key properties of 2-[2-[[(E)-octadec-9-enoyl]amino]ethoxycarbonyl]benzoic acid?
2-[2-[[(E)-octadec-9-enoyl]amino]ethoxycarbonyl]benzoic acid has a molecular weight of 473.65 g/mol, XLogP of 6.70, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(E)-octadec-9-enoyl]amino]ethoxycarbonyl]benzoic acid is sourced from PubChem (CID 6365839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).