diethyl 3,3-bis(diethoxyphosphoryl)heptanedioate

C19H38O10P2 — CID 20537346

IUPACdiethyl 3,3-bis(diethoxyphosphoryl)heptanedioate
SMILESCCOC(=O)CCCC(CC(=O)OCC)(P(=O)(OCC)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C19H38O10P2/c1-7-24-17(20)14-13-15-19(16-18(21)25-8-2,30(22,26-9-3)27-10-4)31(23,28-11-5)29-12-6/h7-16H2,1-6H3
InChIKeyPRHYXLMYEPRQOL-UHFFFAOYSA-N
MW488.45 g/mol
LogP4.90
Rot. Bonds18

About diethyl 3,3-bis(diethoxyphosphoryl)heptanedioate

diethyl 3,3-bis(diethoxyphosphoryl)heptanedioate (PubChem CID 20537346) has the molecular formula C19H38O10P2 and a molecular weight of 488.45 g/mol. Its IUPAC name is diethyl 3,3-bis(diethoxyphosphoryl)heptanedioate.

Molecular Properties

Compound Namediethyl 3,3-bis(diethoxyphosphoryl)heptanedioate
PubChem CID20537346
Molecular FormulaC19H38O10P2
Molecular Weight488.45 g/mol
Exact Mass488.19
IUPAC Namediethyl 3,3-bis(diethoxyphosphoryl)heptanedioate
SMILESCCOC(=O)CCCC(CC(=O)OCC)(P(=O)(OCC)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C19H38O10P2/c1-7-24-17(20)14-13-15-19(16-18(21)25-8-2,30(22,26-9-3)27-10-4)31(23,28-11-5)29-12-6/h7-16H2,1-6H3
InChIKeyPRHYXLMYEPRQOL-UHFFFAOYSA-N
XLogP4.90
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.45
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

triethyl 3-diethoxyphosphorylpentane-1,3,5-tricarboxylate
CID 15811792
diethyl hexanedioate
CID 160747628
diethyl 2,2-diethylhexanedioate
CID 138680184
ethyl 5-diethoxyphosphorylpentanoate
CID 2773707
ethyl 5,5,5-triethoxypentanoate
CID 14860744
diethyl icosanedioate
CID 5058538
tetraethyl propane-1,1,1,3-tetracarboxylate
CID 90920632
ethyl 5-methyl-5-propyloctanoate
CID 134441351
ethyl 5-acetyl-5-bromo-6-oxoheptanoate
CID 24770456
ethyl 5-methyl-5-nitrosohexanoate
CID 155052190
ethyl 5,5-dimethyl-6-oxooctanoate
CID 101191402
ethyl 4-piperidin-4-ylbutanoate
CID 10631848

Frequently Asked Questions

What is the IUPAC name of diethyl 3,3-bis(diethoxyphosphoryl)heptanedioate?
The IUPAC name of diethyl 3,3-bis(diethoxyphosphoryl)heptanedioate (CID 20537346) is diethyl 3,3-bis(diethoxyphosphoryl)heptanedioate.
What is the SMILES notation for diethyl 3,3-bis(diethoxyphosphoryl)heptanedioate?
The canonical SMILES for diethyl 3,3-bis(diethoxyphosphoryl)heptanedioate is CCOC(=O)CCCC(CC(=O)OCC)(P(=O)(OCC)OCC)P(=O)(OCC)OCC.
What is the InChIKey of diethyl 3,3-bis(diethoxyphosphoryl)heptanedioate?
The InChIKey is PRHYXLMYEPRQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O10P2/c1-7-24-17(20)14-13-15-19(16-18(21)25-8-2,30(22,26-9-3)27-10-4)31(23,28-11-5)29-12-6/h7-16H2,1-6H3.
What are the key properties of diethyl 3,3-bis(diethoxyphosphoryl)heptanedioate?
diethyl 3,3-bis(diethoxyphosphoryl)heptanedioate has a molecular weight of 488.45 g/mol, XLogP of 4.90, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,3-bis(diethoxyphosphoryl)heptanedioate is sourced from PubChem (CID 20537346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).