2-[[(Z)-octadec-9-enoyl]amino]ethylsulfanylphosphonic acid

C20H40NO4PS — CID 10432332

IUPAC2-[[(Z)-octadec-9-enoyl]amino]ethylsulfanylphosphonic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCSP(=O)(O)O
InChIInChI=1S/C20H40NO4PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-27-26(23,24)25/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H2,23,24,25)/b10-9-
InChIKeyOHJWHFVTTJVMAJ-KTKRTIGZSA-N
MW421.58 g/mol
LogP5.97
Rot. Bonds19

About 2-[[(Z)-octadec-9-enoyl]amino]ethylsulfanylphosphonic acid

2-[[(Z)-octadec-9-enoyl]amino]ethylsulfanylphosphonic acid (PubChem CID 10432332) has the molecular formula C20H40NO4PS and a molecular weight of 421.58 g/mol. Its IUPAC name is 2-[[(Z)-octadec-9-enoyl]amino]ethylsulfanylphosphonic acid.

Molecular Properties

Compound Name2-[[(Z)-octadec-9-enoyl]amino]ethylsulfanylphosphonic acid
PubChem CID10432332
Molecular FormulaC20H40NO4PS
Molecular Weight421.58 g/mol
Exact Mass421.24
IUPAC Name2-[[(Z)-octadec-9-enoyl]amino]ethylsulfanylphosphonic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCSP(=O)(O)O
InChIInChI=1S/C20H40NO4PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-27-26(23,24)25/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H2,23,24,25)/b10-9-
InChIKeyOHJWHFVTTJVMAJ-KTKRTIGZSA-N
XLogP5.97
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-octadec-9-enoyl]amino]ethylsulfanylphosphonic acid?
The IUPAC name of 2-[[(Z)-octadec-9-enoyl]amino]ethylsulfanylphosphonic acid (CID 10432332) is 2-[[(Z)-octadec-9-enoyl]amino]ethylsulfanylphosphonic acid.
What is the SMILES notation for 2-[[(Z)-octadec-9-enoyl]amino]ethylsulfanylphosphonic acid?
The canonical SMILES for 2-[[(Z)-octadec-9-enoyl]amino]ethylsulfanylphosphonic acid is CCCCCCCC/C=C\CCCCCCCC(=O)NCCSP(=O)(O)O.
What is the InChIKey of 2-[[(Z)-octadec-9-enoyl]amino]ethylsulfanylphosphonic acid?
The InChIKey is OHJWHFVTTJVMAJ-KTKRTIGZSA-N. The full InChI is InChI=1S/C20H40NO4PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-27-26(23,24)25/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H2,23,24,25)/b10-9-.
What are the key properties of 2-[[(Z)-octadec-9-enoyl]amino]ethylsulfanylphosphonic acid?
2-[[(Z)-octadec-9-enoyl]amino]ethylsulfanylphosphonic acid has a molecular weight of 421.58 g/mol, XLogP of 5.97, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-octadec-9-enoyl]amino]ethylsulfanylphosphonic acid is sourced from PubChem (CID 10432332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).