(Z)-N-(2-dihydroxyphosphinothioyloxyethyl)octadec-9-enamide

C20H40NO4PS — CID 122191542

IUPAC(Z)-N-(2-dihydroxyphosphinothioyloxyethyl)octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCOP(O)(O)=S
InChIInChI=1S/C20H40NO4PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-25-26(23,24)27/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H2,23,24,27)/b10-9-
InChIKeyBUQWMMIMYJHUGH-KTKRTIGZSA-N
MW421.58 g/mol
LogP5.37
Rot. Bonds19

About (Z)-N-(2-dihydroxyphosphinothioyloxyethyl)octadec-9-enamide

(Z)-N-(2-dihydroxyphosphinothioyloxyethyl)octadec-9-enamide (PubChem CID 122191542) has the molecular formula C20H40NO4PS and a molecular weight of 421.58 g/mol. Its IUPAC name is (Z)-N-(2-dihydroxyphosphinothioyloxyethyl)octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-(2-dihydroxyphosphinothioyloxyethyl)octadec-9-enamide
PubChem CID122191542
Molecular FormulaC20H40NO4PS
Molecular Weight421.58 g/mol
Exact Mass421.24
IUPAC Name(Z)-N-(2-dihydroxyphosphinothioyloxyethyl)octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCOP(O)(O)=S
InChIInChI=1S/C20H40NO4PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-25-26(23,24)27/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H2,23,24,27)/b10-9-
InChIKeyBUQWMMIMYJHUGH-KTKRTIGZSA-N
XLogP5.37
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 55.37
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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Related Compounds

N-[2-[[(E)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 172898525
N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 58048841
N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
N-hexyloctadec-9-enamide
CID 57210632
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335
(Z)-N-[3-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide
CID 87571008
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
(Z)-N-dodecyldocos-13-enamide
CID 87733981
(Z)-N-butyloctadec-9-enamide
CID 6436496

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-dihydroxyphosphinothioyloxyethyl)octadec-9-enamide?
The IUPAC name of (Z)-N-(2-dihydroxyphosphinothioyloxyethyl)octadec-9-enamide (CID 122191542) is (Z)-N-(2-dihydroxyphosphinothioyloxyethyl)octadec-9-enamide.
What is the SMILES notation for (Z)-N-(2-dihydroxyphosphinothioyloxyethyl)octadec-9-enamide?
The canonical SMILES for (Z)-N-(2-dihydroxyphosphinothioyloxyethyl)octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)NCCOP(O)(O)=S.
What is the InChIKey of (Z)-N-(2-dihydroxyphosphinothioyloxyethyl)octadec-9-enamide?
The InChIKey is BUQWMMIMYJHUGH-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)21-18-19-25-26(23,24)27/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H2,23,24,27)/b10-9-.
What are the key properties of (Z)-N-(2-dihydroxyphosphinothioyloxyethyl)octadec-9-enamide?
(Z)-N-(2-dihydroxyphosphinothioyloxyethyl)octadec-9-enamide has a molecular weight of 421.58 g/mol, XLogP of 5.37, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-dihydroxyphosphinothioyloxyethyl)octadec-9-enamide is sourced from PubChem (CID 122191542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).