4-[2-[2-[[(E)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-2-sulfobutanoic acid

C26H47NO9S — CID 6437440

IUPAC4-[2-[2-[[(E)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-2-sulfobutanoic acid
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NCCOCCOC(=O)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C26H47NO9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)27-18-19-35-20-21-36-25(29)22-23(26(30)31)37(32,33)34/h9-10,23H,2-8,11-22H2,1H3,(H,27,28)(H,30,31)(H,32,33,34)/b10-9+
InChIKeyGXDRQPUNLFMMKM-MDZDMXLPSA-N
MW549.73 g/mol
LogP4.43
Rot. Bonds25

About 4-[2-[2-[[(E)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-2-sulfobutanoic acid

4-[2-[2-[[(E)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-2-sulfobutanoic acid (PubChem CID 6437440) has the molecular formula C26H47NO9S and a molecular weight of 549.73 g/mol. Its IUPAC name is 4-[2-[2-[[(E)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-2-sulfobutanoic acid.

Molecular Properties

Compound Name4-[2-[2-[[(E)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-2-sulfobutanoic acid
PubChem CID6437440
Molecular FormulaC26H47NO9S
Molecular Weight549.73 g/mol
Exact Mass549.30
IUPAC Name4-[2-[2-[[(E)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-2-sulfobutanoic acid
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NCCOCCOC(=O)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C26H47NO9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)27-18-19-35-20-21-36-25(29)22-23(26(30)31)37(32,33)34/h9-10,23H,2-8,11-22H2,1H3,(H,27,28)(H,30,31)(H,32,33,34)/b10-9+
InChIKeyGXDRQPUNLFMMKM-MDZDMXLPSA-N
XLogP4.43
TPSA156.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.73
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[2-[2-[[(E)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-2-sulfobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 170845356
CID 170845356
CID 170840043
CID 170840043
disodium;4-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-3-sulfonatobutanoate
CID 6436608
disodium;4-[2-(12-hydroxyoctadec-9-enoylamino)ethoxy]-4-oxo-2-sulfobutanoate
CID 169423580
(Z)-N-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]octadec-9-enamide
CID 102485842
4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfobutanoic acid
CID 20981966
CID 158735342
CID 158735342
N-hexadecyloctadec-9-enamide;sulfuric acid
CID 173436685
2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]ethyl hydrogen sulfate
CID 165390328
(6Z,9Z,12Z)-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]octadeca-6,9,12-trienamide
CID 171841485
disodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid
CID 174767922
(2R)-4-(octadecylamino)-4-oxo-2-sulfobutanoic acid
CID 76971667

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[(E)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-2-sulfobutanoic acid?
The IUPAC name of 4-[2-[2-[[(E)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-2-sulfobutanoic acid (CID 6437440) is 4-[2-[2-[[(E)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-2-sulfobutanoic acid.
What is the SMILES notation for 4-[2-[2-[[(E)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-2-sulfobutanoic acid?
The canonical SMILES for 4-[2-[2-[[(E)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-2-sulfobutanoic acid is CCCCCCCC/C=C/CCCCCCCC(=O)NCCOCCOC(=O)CC(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 4-[2-[2-[[(E)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-2-sulfobutanoic acid?
The InChIKey is GXDRQPUNLFMMKM-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H47NO9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)27-18-19-35-20-21-36-25(29)22-23(26(30)31)37(32,33)34/h9-10,23H,2-8,11-22H2,1H3,(H,27,28)(H,30,31)(H,32,33,34)/b10-9+.
What are the key properties of 4-[2-[2-[[(E)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-2-sulfobutanoic acid?
4-[2-[2-[[(E)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-2-sulfobutanoic acid has a molecular weight of 549.73 g/mol, XLogP of 4.43, 25 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[[(E)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-2-sulfobutanoic acid is sourced from PubChem (CID 6437440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).