[2-(3-carboxyprop-2-enoyloxy)-3-pentoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C17H32NO9P — CID 88672360

IUPAC[2-(3-carboxyprop-2-enoyloxy)-3-pentoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C=CC(=O)O
InChIInChI=1S/C17H32NO9P/c1-5-6-7-11-24-13-15(27-17(21)9-8-16(19)20)14-26-28(22,23)25-12-10-18(2,3)4/h8-9,15H,5-7,10-14H2,1-4H3,(H-,19,20,22,23)
InChIKeyNRFZFBVKAJQOEQ-UHFFFAOYSA-N
MW425.42 g/mol
LogP0.95
Rot. Bonds16

About [2-(3-carboxyprop-2-enoyloxy)-3-pentoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-(3-carboxyprop-2-enoyloxy)-3-pentoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 88672360) has the molecular formula C17H32NO9P and a molecular weight of 425.42 g/mol. Its IUPAC name is [2-(3-carboxyprop-2-enoyloxy)-3-pentoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-(3-carboxyprop-2-enoyloxy)-3-pentoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID88672360
Molecular FormulaC17H32NO9P
Molecular Weight425.42 g/mol
Exact Mass425.18
IUPAC Name[2-(3-carboxyprop-2-enoyloxy)-3-pentoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C=CC(=O)O
InChIInChI=1S/C17H32NO9P/c1-5-6-7-11-24-13-15(27-17(21)9-8-16(19)20)14-26-28(22,23)25-12-10-18(2,3)4/h8-9,15H,5-7,10-14H2,1-4H3,(H-,19,20,22,23)
InChIKeyNRFZFBVKAJQOEQ-UHFFFAOYSA-N
XLogP0.95
TPSA131.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2-propanoyloxy-3-tricosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165305155
(2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 88694898
[(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172855703
(2-docosanoyloxy-3-tridecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165218178
(2-decanoyloxy-3-hexadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138304415
(2-octadecanoyloxy-3-pentadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165216714
(3-heptadecoxy-2-heptanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165300620
(2-pentacosanoyloxy-3-pentacosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165194878
(3-hexacosoxy-2-hexanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165286724
(2-tetracosanoyloxy-3-tricosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165187680
(2-butanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165230799
(3-hexacosoxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165222377

Frequently Asked Questions

What is the IUPAC name of [2-(3-carboxyprop-2-enoyloxy)-3-pentoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-(3-carboxyprop-2-enoyloxy)-3-pentoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 88672360) is [2-(3-carboxyprop-2-enoyloxy)-3-pentoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-(3-carboxyprop-2-enoyloxy)-3-pentoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-(3-carboxyprop-2-enoyloxy)-3-pentoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C=CC(=O)O.
What is the InChIKey of [2-(3-carboxyprop-2-enoyloxy)-3-pentoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is NRFZFBVKAJQOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32NO9P/c1-5-6-7-11-24-13-15(27-17(21)9-8-16(19)20)14-26-28(22,23)25-12-10-18(2,3)4/h8-9,15H,5-7,10-14H2,1-4H3,(H-,19,20,22,23).
What are the key properties of [2-(3-carboxyprop-2-enoyloxy)-3-pentoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-(3-carboxyprop-2-enoyloxy)-3-pentoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 425.42 g/mol, XLogP of 0.95, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-carboxyprop-2-enoyloxy)-3-pentoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 88672360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).