methyl 3,3-bis(diethoxyphosphoryl)butanoate

C13H28O8P2 — CID 10571418

IUPACmethyl 3,3-bis(diethoxyphosphoryl)butanoate
SMILESCCOP(=O)(OCC)C(C)(CC(=O)OC)P(=O)(OCC)OCC
InChIInChI=1S/C13H28O8P2/c1-7-18-22(15,19-8-2)13(5,11-12(14)17-6)23(16,20-9-3)21-10-4/h7-11H2,1-6H3
InChIKeyRSUKUNFROMNISI-UHFFFAOYSA-N
MW374.31 g/mol
LogP3.80
Rot. Bonds12

About methyl 3,3-bis(diethoxyphosphoryl)butanoate

methyl 3,3-bis(diethoxyphosphoryl)butanoate (PubChem CID 10571418) has the molecular formula C13H28O8P2 and a molecular weight of 374.31 g/mol. Its IUPAC name is methyl 3,3-bis(diethoxyphosphoryl)butanoate.

Molecular Properties

Compound Namemethyl 3,3-bis(diethoxyphosphoryl)butanoate
PubChem CID10571418
Molecular FormulaC13H28O8P2
Molecular Weight374.31 g/mol
Exact Mass374.13
IUPAC Namemethyl 3,3-bis(diethoxyphosphoryl)butanoate
SMILESCCOP(=O)(OCC)C(C)(CC(=O)OC)P(=O)(OCC)OCC
InChIInChI=1S/C13H28O8P2/c1-7-18-22(15,19-8-2)13(5,11-12(14)17-6)23(16,20-9-3)21-10-4/h7-11H2,1-6H3
InChIKeyRSUKUNFROMNISI-UHFFFAOYSA-N
XLogP3.80
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(diethoxyphosphoryl)butanoate
CID 229053
Triethyl 4-phosphonobutyrate
CID 281201
Ethyl 3,3-bis(diethoxyphosphoryl)propanoate
CID 15257759
Diethyl 1,2-bis(methoxycarbonyl)ethylphosphonate
CID 2872103
Methyl 2-(diethoxyphosphoryl)-propionate
CID 11401826
Ethyl 3-dimethoxyphosphorylbutanoate
CID 14435706
Dimethyl 2,3-bis(dimethoxyphosphoryl)butanedioate
CID 54320098
Dimethyl 2,3-bis(diethoxyphosphoryl)succinate
CID 85812119
Methyl 2-(dibutoxyphosphoryl) acetate
CID 90341386
Methyl 4-diethoxyphosphoryl-4,4-difluorobutanoate
CID 10423450
Ethoxy-(1-ethoxy-2-fluoro-1-oxobutan-2-yl)phosphinic acid
CID 86739800
1-Fluorobutyl 3,3-bis(dimethoxyphosphoryl)propanoate
CID 89464147

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-bis(diethoxyphosphoryl)butanoate?
The IUPAC name of methyl 3,3-bis(diethoxyphosphoryl)butanoate (CID 10571418) is methyl 3,3-bis(diethoxyphosphoryl)butanoate.
What is the SMILES notation for methyl 3,3-bis(diethoxyphosphoryl)butanoate?
The canonical SMILES for methyl 3,3-bis(diethoxyphosphoryl)butanoate is CCOP(=O)(OCC)C(C)(CC(=O)OC)P(=O)(OCC)OCC.
What is the InChIKey of methyl 3,3-bis(diethoxyphosphoryl)butanoate?
The InChIKey is RSUKUNFROMNISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O8P2/c1-7-18-22(15,19-8-2)13(5,11-12(14)17-6)23(16,20-9-3)21-10-4/h7-11H2,1-6H3.
What are the key properties of methyl 3,3-bis(diethoxyphosphoryl)butanoate?
methyl 3,3-bis(diethoxyphosphoryl)butanoate has a molecular weight of 374.31 g/mol, XLogP of 3.80, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-bis(diethoxyphosphoryl)butanoate is sourced from PubChem (CID 10571418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).