(2,5-dihydroxypyrrol-1-yl) 4,4-bis(diethoxyphosphoryl)butanoate

C16H29NO10P2 — CID 91315995

IUPAC(2,5-dihydroxypyrrol-1-yl) 4,4-bis(diethoxyphosphoryl)butanoate
SMILESCCOP(=O)(OCC)C(CCC(=O)On1c(O)ccc1O)P(=O)(OCC)OCC
InChIInChI=1S/C16H29NO10P2/c1-5-23-28(21,24-6-2)16(29(22,25-7-3)26-8-4)12-11-15(20)27-17-13(18)9-10-14(17)19/h9-10,16,18-19H,5-8,11-12H2,1-4H3
InChIKeyAHVXLLRLJADBSB-UHFFFAOYSA-N
MW457.35 g/mol
LogP3.49
Rot. Bonds14

About (2,5-dihydroxypyrrol-1-yl) 4,4-bis(diethoxyphosphoryl)butanoate

(2,5-dihydroxypyrrol-1-yl) 4,4-bis(diethoxyphosphoryl)butanoate (PubChem CID 91315995) has the molecular formula C16H29NO10P2 and a molecular weight of 457.35 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4,4-bis(diethoxyphosphoryl)butanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4,4-bis(diethoxyphosphoryl)butanoate
PubChem CID91315995
Molecular FormulaC16H29NO10P2
Molecular Weight457.35 g/mol
Exact Mass457.13
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4,4-bis(diethoxyphosphoryl)butanoate
SMILESCCOP(=O)(OCC)C(CCC(=O)On1c(O)ccc1O)P(=O)(OCC)OCC
InChIInChI=1S/C16H29NO10P2/c1-5-23-28(21,24-6-2)16(29(22,25-7-3)26-8-4)12-11-15(20)27-17-13(18)9-10-14(17)19/h9-10,16,18-19H,5-8,11-12H2,1-4H3
InChIKeyAHVXLLRLJADBSB-UHFFFAOYSA-N
XLogP3.49
TPSA142.75 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.35
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4,4-bis(diethoxyphosphoryl)butanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4,4-bis(diethoxyphosphoryl)butanoate (CID 91315995) is (2,5-dihydroxypyrrol-1-yl) 4,4-bis(diethoxyphosphoryl)butanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4,4-bis(diethoxyphosphoryl)butanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4,4-bis(diethoxyphosphoryl)butanoate is CCOP(=O)(OCC)C(CCC(=O)On1c(O)ccc1O)P(=O)(OCC)OCC.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4,4-bis(diethoxyphosphoryl)butanoate?
The InChIKey is AHVXLLRLJADBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO10P2/c1-5-23-28(21,24-6-2)16(29(22,25-7-3)26-8-4)12-11-15(20)27-17-13(18)9-10-14(17)19/h9-10,16,18-19H,5-8,11-12H2,1-4H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4,4-bis(diethoxyphosphoryl)butanoate?
(2,5-dihydroxypyrrol-1-yl) 4,4-bis(diethoxyphosphoryl)butanoate has a molecular weight of 457.35 g/mol, XLogP of 3.49, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4,4-bis(diethoxyphosphoryl)butanoate is sourced from PubChem (CID 91315995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).