[2-(dodecanoylamino)-3-oxohexyl] dihydrogen phosphate

C18H36NO6P — CID 157485979

IUPAC[2-(dodecanoylamino)-3-oxohexyl] dihydrogen phosphate
SMILESCCCCCCCCCCCC(=O)NC(COP(=O)(O)O)C(=O)CCC
InChIInChI=1S/C18H36NO6P/c1-3-5-6-7-8-9-10-11-12-14-18(21)19-16(17(20)13-4-2)15-25-26(22,23)24/h16H,3-15H2,1-2H3,(H,19,21)(H2,22,23,24)
InChIKeyPAZRVOIDHNZELH-UHFFFAOYSA-N
MW393.46 g/mol
LogP3.87
Rot. Bonds17

About [2-(dodecanoylamino)-3-oxohexyl] dihydrogen phosphate

[2-(dodecanoylamino)-3-oxohexyl] dihydrogen phosphate (PubChem CID 157485979) has the molecular formula C18H36NO6P and a molecular weight of 393.46 g/mol. Its IUPAC name is [2-(dodecanoylamino)-3-oxohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-(dodecanoylamino)-3-oxohexyl] dihydrogen phosphate
PubChem CID157485979
Molecular FormulaC18H36NO6P
Molecular Weight393.46 g/mol
Exact Mass393.23
IUPAC Name[2-(dodecanoylamino)-3-oxohexyl] dihydrogen phosphate
SMILESCCCCCCCCCCCC(=O)NC(COP(=O)(O)O)C(=O)CCC
InChIInChI=1S/C18H36NO6P/c1-3-5-6-7-8-9-10-11-12-14-18(21)19-16(17(20)13-4-2)15-25-26(22,23)24/h16H,3-15H2,1-2H3,(H,19,21)(H2,22,23,24)
InChIKeyPAZRVOIDHNZELH-UHFFFAOYSA-N
XLogP3.87
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(octadec-9-enoylamino)-3-phosphonooxypropanoate
CID 91139897
[(2S)-2-(hexadecanoylamino)hexyl] dihydrogen phosphate
CID 10365691
[(2S)-2-(octadecanoylamino)-3-phosphonooxypropyl] butanoate
CID 10673211
[(2R)-2-(hexadecanoylamino)-4-methylpentyl] dihydrogen phosphate
CID 15667289
3-(dodecanoylamino)-4-oxoheptanoic acid
CID 157485978
[(2S,3R)-2-(hexacosanoylamino)-3-hydroxytetradecyl] dihydrogen phosphate
CID 134737725
[3-hydroxy-2-(tetracosanoylamino)octadecyl] dihydrogen phosphate
CID 139035392
[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)nonadecyl] dihydrogen phosphate
CID 134748252
[(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butyl] dihydrogen phosphate
CID 58787967
[(2R)-3-hydroxy-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
CID 90893496
[(2R)-3-amino-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
CID 90790864
[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)pentadec-4-enyl] dihydrogen phosphate
CID 134744929

Frequently Asked Questions

What is the IUPAC name of [2-(dodecanoylamino)-3-oxohexyl] dihydrogen phosphate?
The IUPAC name of [2-(dodecanoylamino)-3-oxohexyl] dihydrogen phosphate (CID 157485979) is [2-(dodecanoylamino)-3-oxohexyl] dihydrogen phosphate.
What is the SMILES notation for [2-(dodecanoylamino)-3-oxohexyl] dihydrogen phosphate?
The canonical SMILES for [2-(dodecanoylamino)-3-oxohexyl] dihydrogen phosphate is CCCCCCCCCCCC(=O)NC(COP(=O)(O)O)C(=O)CCC.
What is the InChIKey of [2-(dodecanoylamino)-3-oxohexyl] dihydrogen phosphate?
The InChIKey is PAZRVOIDHNZELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36NO6P/c1-3-5-6-7-8-9-10-11-12-14-18(21)19-16(17(20)13-4-2)15-25-26(22,23)24/h16H,3-15H2,1-2H3,(H,19,21)(H2,22,23,24).
What are the key properties of [2-(dodecanoylamino)-3-oxohexyl] dihydrogen phosphate?
[2-(dodecanoylamino)-3-oxohexyl] dihydrogen phosphate has a molecular weight of 393.46 g/mol, XLogP of 3.87, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dodecanoylamino)-3-oxohexyl] dihydrogen phosphate is sourced from PubChem (CID 157485979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).