methyl-[6-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexoxy]phosphinic acid

C25H48NO4P — CID 160766083

IUPACmethyl-[6-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexoxy]phosphinic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCCCCCOP(C)(=O)O
InChIInChI=1S/C25H48NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25(27)26-23-20-17-18-21-24-30-31(2,28)29/h7-8,10-11H,3-6,9,12-24H2,1-2H3,(H,26,27)(H,28,29)/b8-7-,11-10-
InChIKeyOAMFYMWFAUJPRW-NQLNTKRDSA-N
MW457.64 g/mol
LogP7.31
Rot. Bonds22

About methyl-[6-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexoxy]phosphinic acid

methyl-[6-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexoxy]phosphinic acid (PubChem CID 160766083) has the molecular formula C25H48NO4P and a molecular weight of 457.64 g/mol. Its IUPAC name is methyl-[6-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexoxy]phosphinic acid.

Molecular Properties

Compound Namemethyl-[6-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexoxy]phosphinic acid
PubChem CID160766083
Molecular FormulaC25H48NO4P
Molecular Weight457.64 g/mol
Exact Mass457.33
IUPAC Namemethyl-[6-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexoxy]phosphinic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCCCCCOP(C)(=O)O
InChIInChI=1S/C25H48NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25(27)26-23-20-17-18-21-24-30-31(2,28)29/h7-8,10-11H,3-6,9,12-24H2,1-2H3,(H,26,27)(H,28,29)/b8-7-,11-10-
InChIKeyOAMFYMWFAUJPRW-NQLNTKRDSA-N
XLogP7.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.64
LogP ≤ 57.31
H-Bond Donors ≤ 52
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'}

Analyze methyl-[6-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexoxy]phosphinic acid with MolForge

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Related Compounds

methyl-[6-(pentacosanoylamino)hexoxy]phosphinic acid
CID 167537809
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
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
(Z)-N-dodecyldocos-13-enamide
CID 87733981
N-[18-[2-(octadec-9-enoylamino)ethylamino]-18-oxooctadec-9-enyl]docos-13-enamide
CID 123913182
2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl hydrogen phosphate
CID 56928134
(Z)-N-[3-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide
CID 87571008

Frequently Asked Questions

What is the IUPAC name of methyl-[6-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexoxy]phosphinic acid?
The IUPAC name of methyl-[6-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexoxy]phosphinic acid (CID 160766083) is methyl-[6-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexoxy]phosphinic acid.
What is the SMILES notation for methyl-[6-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexoxy]phosphinic acid?
The canonical SMILES for methyl-[6-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexoxy]phosphinic acid is CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCCCCCOP(C)(=O)O.
What is the InChIKey of methyl-[6-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexoxy]phosphinic acid?
The InChIKey is OAMFYMWFAUJPRW-NQLNTKRDSA-N. The full InChI is InChI=1S/C25H48NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25(27)26-23-20-17-18-21-24-30-31(2,28)29/h7-8,10-11H,3-6,9,12-24H2,1-2H3,(H,26,27)(H,28,29)/b8-7-,11-10-.
What are the key properties of methyl-[6-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexoxy]phosphinic acid?
methyl-[6-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexoxy]phosphinic acid has a molecular weight of 457.64 g/mol, XLogP of 7.31, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[6-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexoxy]phosphinic acid is sourced from PubChem (CID 160766083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).