diethyl 2-[diethoxy-(3-methoxy-3-oxopropyl)-λ5-phosphanylidene]propanedioate

C15H27O8P — CID 23416460

IUPACdiethyl 2-[diethoxy-(3-methoxy-3-oxopropyl)-λ5-phosphanylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=P(CCC(=O)OC)(OCC)OCC
InChIInChI=1S/C15H27O8P/c1-6-20-14(17)13(15(18)21-7-2)24(22-8-3,23-9-4)11-10-12(16)19-5/h6-11H2,1-5H3
InChIKeySMFYSZMSLYAQNE-UHFFFAOYSA-N
MW366.35 g/mol
LogP1.77
Rot. Bonds11

About diethyl 2-[diethoxy-(3-methoxy-3-oxopropyl)-λ5-phosphanylidene]propanedioate

diethyl 2-[diethoxy-(3-methoxy-3-oxopropyl)-λ5-phosphanylidene]propanedioate (PubChem CID 23416460) has the molecular formula C15H27O8P and a molecular weight of 366.35 g/mol. Its IUPAC name is diethyl 2-[diethoxy-(3-methoxy-3-oxopropyl)-λ5-phosphanylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[diethoxy-(3-methoxy-3-oxopropyl)-λ5-phosphanylidene]propanedioate
PubChem CID23416460
Molecular FormulaC15H27O8P
Molecular Weight366.35 g/mol
Exact Mass366.14
IUPAC Namediethyl 2-[diethoxy-(3-methoxy-3-oxopropyl)-λ5-phosphanylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=P(CCC(=O)OC)(OCC)OCC
InChIInChI=1S/C15H27O8P/c1-6-20-14(17)13(15(18)21-7-2)24(22-8-3,23-9-4)11-10-12(16)19-5/h6-11H2,1-5H3
InChIKeySMFYSZMSLYAQNE-UHFFFAOYSA-N
XLogP1.77
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-O-ethyl 1-O-methyl butanedioate
CID 522068
1-O-ethyl 5-O-methyl (2Z)-2-hydroxyiminopentanedioate
CID 88776427
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
methyl 3-diethoxyphosphorylsulfanylpropanoate
CID 12524678
ethyl 3-[ethoxy(propyl)phosphoryl]propanoate
CID 14963465
ethoxymethyl-(3-methoxy-3-oxopropyl)phosphinic acid
CID 175420314
aminomethyl-(3-methoxy-3-oxopropyl)phosphinic acid
CID 15757545
ethyl 2-(2-diethoxyphosphorylethylamino)acetate
CID 112742494
ethyl 3-(3-diethoxyphosphorylpropanoyloxy)propanoate
CID 131843980
1-O-ethyl 3-O-methyl 2-oxopropanedioate
CID 547672
CID 159370772
CID 159370772
methyl 4-ethoxycarbonyloxybutanoate
CID 140976798

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[diethoxy-(3-methoxy-3-oxopropyl)-λ5-phosphanylidene]propanedioate?
The IUPAC name of diethyl 2-[diethoxy-(3-methoxy-3-oxopropyl)-λ5-phosphanylidene]propanedioate (CID 23416460) is diethyl 2-[diethoxy-(3-methoxy-3-oxopropyl)-λ5-phosphanylidene]propanedioate.
What is the SMILES notation for diethyl 2-[diethoxy-(3-methoxy-3-oxopropyl)-λ5-phosphanylidene]propanedioate?
The canonical SMILES for diethyl 2-[diethoxy-(3-methoxy-3-oxopropyl)-λ5-phosphanylidene]propanedioate is CCOC(=O)C(C(=O)OCC)=P(CCC(=O)OC)(OCC)OCC.
What is the InChIKey of diethyl 2-[diethoxy-(3-methoxy-3-oxopropyl)-λ5-phosphanylidene]propanedioate?
The InChIKey is SMFYSZMSLYAQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27O8P/c1-6-20-14(17)13(15(18)21-7-2)24(22-8-3,23-9-4)11-10-12(16)19-5/h6-11H2,1-5H3.
What are the key properties of diethyl 2-[diethoxy-(3-methoxy-3-oxopropyl)-λ5-phosphanylidene]propanedioate?
diethyl 2-[diethoxy-(3-methoxy-3-oxopropyl)-λ5-phosphanylidene]propanedioate has a molecular weight of 366.35 g/mol, XLogP of 1.77, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[diethoxy-(3-methoxy-3-oxopropyl)-λ5-phosphanylidene]propanedioate is sourced from PubChem (CID 23416460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).