sodium 2-[2-(octadec-9-enoylamino)ethoxycarbonyl]benzoate

C28H42NNaO5 — CID 53437977

IUPACsodium 2-[2-(octadec-9-enoylamino)ethoxycarbonyl]benzoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCCOC(=O)c1ccccc1C(=O)[O-].[Na+]
InChIInChI=1S/C28H43NO5.Na/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);/q;+1/p-1
InChIKeyPHDOFDUDTZUIMM-UHFFFAOYSA-M
MW495.64 g/mol
LogP2.36
Rot. Bonds20

About sodium 2-[2-(octadec-9-enoylamino)ethoxycarbonyl]benzoate

sodium 2-[2-(octadec-9-enoylamino)ethoxycarbonyl]benzoate (PubChem CID 53437977) has the molecular formula C28H42NNaO5 and a molecular weight of 495.64 g/mol. Its IUPAC name is sodium 2-[2-(octadec-9-enoylamino)ethoxycarbonyl]benzoate.

Molecular Properties

Compound Namesodium 2-[2-(octadec-9-enoylamino)ethoxycarbonyl]benzoate
PubChem CID53437977
Molecular FormulaC28H42NNaO5
Molecular Weight495.64 g/mol
Exact Mass495.30
IUPAC Namesodium 2-[2-(octadec-9-enoylamino)ethoxycarbonyl]benzoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCCOC(=O)c1ccccc1C(=O)[O-].[Na+]
InChIInChI=1S/C28H43NO5.Na/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);/q;+1/p-1
InChIKeyPHDOFDUDTZUIMM-UHFFFAOYSA-M
XLogP2.36
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[2-[[(E)-octadec-9-enoyl]amino]ethoxycarbonyl]benzoic acid
CID 6365839
2-heptoxycarbonylbenzoate
CID 122715476
2-undecoxycarbonylbenzoate
CID 18752402
2-O-[(E)-undec-2-enyl] 1-O-undecyl benzene-1,2-dicarboxylate
CID 6423847
barium(2+);2-butoxycarbonylbenzoate;octadecanoate
CID 161405837
2-nonadec-9-enoxycarbonylbenzoic acid
CID 66690884
[(Z)-octadec-9-enyl] 2-sulfanylbenzoate
CID 70399691
CID 101317872
CID 101317872
2-[[(Z)-octadec-9-enoyl]amino]ethyl prop-2-enoate
CID 134514748
CID 101317865
CID 101317865
CID 172705473
CID 172705473
N-[2-[[(E)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 172898525

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-(octadec-9-enoylamino)ethoxycarbonyl]benzoate?
The IUPAC name of sodium 2-[2-(octadec-9-enoylamino)ethoxycarbonyl]benzoate (CID 53437977) is sodium 2-[2-(octadec-9-enoylamino)ethoxycarbonyl]benzoate.
What is the SMILES notation for sodium 2-[2-(octadec-9-enoylamino)ethoxycarbonyl]benzoate?
The canonical SMILES for sodium 2-[2-(octadec-9-enoylamino)ethoxycarbonyl]benzoate is CCCCCCCCC=CCCCCCCCC(=O)NCCOC(=O)c1ccccc1C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[2-(octadec-9-enoylamino)ethoxycarbonyl]benzoate?
The InChIKey is PHDOFDUDTZUIMM-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H43NO5.Na/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);/q;+1/p-1.
What are the key properties of sodium 2-[2-(octadec-9-enoylamino)ethoxycarbonyl]benzoate?
sodium 2-[2-(octadec-9-enoylamino)ethoxycarbonyl]benzoate has a molecular weight of 495.64 g/mol, XLogP of 2.36, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-(octadec-9-enoylamino)ethoxycarbonyl]benzoate is sourced from PubChem (CID 53437977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).