[(2R)-2-(8-carboxyoctanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C17H34NO9P — CID 121232640

IUPAC[(2R)-2-(8-carboxyoctanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)OC(=O)CCCCCCCC(=O)O
InChIInChI=1S/C17H34NO9P/c1-18(2,3)11-12-25-28(23,24)26-14-15(13-19)27-17(22)10-8-6-4-5-7-9-16(20)21/h15,19H,4-14H2,1-3H3,(H-,20,21,23,24)/t15-/m1/s1
InChIKeyWVKDDHFUHISZRK-OAHLLOKOSA-N
MW427.43 g/mol
LogP0.91
Rot. Bonds17

About [(2R)-2-(8-carboxyoctanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-(8-carboxyoctanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 121232640) has the molecular formula C17H34NO9P and a molecular weight of 427.43 g/mol. Its IUPAC name is [(2R)-2-(8-carboxyoctanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-2-(8-carboxyoctanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID121232640
Molecular FormulaC17H34NO9P
Molecular Weight427.43 g/mol
Exact Mass427.20
IUPAC Name[(2R)-2-(8-carboxyoctanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)OC(=O)CCCCCCCC(=O)O
InChIInChI=1S/C17H34NO9P/c1-18(2,3)11-12-25-28(23,24)26-14-15(13-19)27-17(22)10-8-6-4-5-7-9-16(20)21/h15,19H,4-14H2,1-3H3,(H-,20,21,23,24)/t15-/m1/s1
InChIKeyWVKDDHFUHISZRK-OAHLLOKOSA-N
XLogP0.91
TPSA142.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18684045
[(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 169445755
sodium [2-(8-carboxyoctanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 59423085
[(2R)-2-(5,5-dimethoxypentanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 175703794
[2-[(Z)-heptadec-4-enoyl]oxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134776859
[(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922174
(2-docosanoyloxy-3-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778727
(2-pentadecanoyloxy-3-tetradecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778612
(3-hexacosoxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165222377
(3-pentacosoxy-2-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165280386
[2-(12-methoxydodecanoyloxy)-3-[32-[2-(12-methoxydodecanoyloxy)-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-32-oxodotriacontanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 85212714
[(2R)-3-henicosanoyloxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779086

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(8-carboxyoctanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-2-(8-carboxyoctanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 121232640) is [(2R)-2-(8-carboxyoctanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-2-(8-carboxyoctanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-2-(8-carboxyoctanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)OC(=O)CCCCCCCC(=O)O.
What is the InChIKey of [(2R)-2-(8-carboxyoctanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is WVKDDHFUHISZRK-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H34NO9P/c1-18(2,3)11-12-25-28(23,24)26-14-15(13-19)27-17(22)10-8-6-4-5-7-9-16(20)21/h15,19H,4-14H2,1-3H3,(H-,20,21,23,24)/t15-/m1/s1.
What are the key properties of [(2R)-2-(8-carboxyoctanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-2-(8-carboxyoctanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 427.43 g/mol, XLogP of 0.91, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(8-carboxyoctanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 121232640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).