[(3S)-3-octadecoxy-3-(3-oxobutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

C30H60NO8P — CID 88636668

IUPAC[(3S)-3-octadecoxy-3-(3-oxobutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCO[C@H](CCOP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC(C)=O
InChIInChI=1S/C30H60NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-36-30(39-29(33)27-28(2)32)22-25-37-40(34,35)38-26-23-31(3,4)5/h30H,6-27H2,1-5H3/t30-/m0/s1
InChIKeyVYFLMZLRGNSQQF-PMERELPUSA-N
MW593.78 g/mol
LogP6.71
Rot. Bonds29

About [(3S)-3-octadecoxy-3-(3-oxobutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(3S)-3-octadecoxy-3-(3-oxobutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 88636668) has the molecular formula C30H60NO8P and a molecular weight of 593.78 g/mol. Its IUPAC name is [(3S)-3-octadecoxy-3-(3-oxobutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(3S)-3-octadecoxy-3-(3-oxobutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID88636668
Molecular FormulaC30H60NO8P
Molecular Weight593.78 g/mol
Exact Mass593.41
IUPAC Name[(3S)-3-octadecoxy-3-(3-oxobutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCO[C@H](CCOP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC(C)=O
InChIInChI=1S/C30H60NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-36-30(39-29(33)27-28(2)32)22-25-37-40(34,35)38-26-23-31(3,4)5/h30H,6-27H2,1-5H3/t30-/m0/s1
InChIKeyVYFLMZLRGNSQQF-PMERELPUSA-N
XLogP6.71
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.78
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
2,2-di(pentanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 10112279
(3-heptanoyloxy-2-heptoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 155619215
(2-propanoyloxy-3-tricosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165305155
[(2S)-2-acetyloxy-1-hydroxyhenicosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87581874
2-(methoxycarbonyloxymethyl)hexadecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 88691917
(2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 88694898
[(2S)-3-hexadecoxy-2-(4-methyloctadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10818929
(2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779440
[(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779437
(2-hexadecoxy-3-tetradecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779402
2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 16666988

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-octadecoxy-3-(3-oxobutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(3S)-3-octadecoxy-3-(3-oxobutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 88636668) is [(3S)-3-octadecoxy-3-(3-oxobutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(3S)-3-octadecoxy-3-(3-oxobutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(3S)-3-octadecoxy-3-(3-oxobutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCO[C@H](CCOP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC(C)=O.
What is the InChIKey of [(3S)-3-octadecoxy-3-(3-oxobutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is VYFLMZLRGNSQQF-PMERELPUSA-N. The full InChI is InChI=1S/C30H60NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-36-30(39-29(33)27-28(2)32)22-25-37-40(34,35)38-26-23-31(3,4)5/h30H,6-27H2,1-5H3/t30-/m0/s1.
What are the key properties of [(3S)-3-octadecoxy-3-(3-oxobutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(3S)-3-octadecoxy-3-(3-oxobutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 593.78 g/mol, XLogP of 6.71, 29 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-octadecoxy-3-(3-oxobutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 88636668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).