triethyl 3-diethoxyphosphorylpentane-1,3,5-tricarboxylate

C18H33O9P — CID 15811792

IUPACtriethyl 3-diethoxyphosphorylpentane-1,3,5-tricarboxylate
SMILESCCOC(=O)CCC(CCC(=O)OCC)(C(=O)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C18H33O9P/c1-6-23-15(19)11-13-18(17(21)25-8-3,14-12-16(20)24-7-2)28(22,26-9-4)27-10-5/h6-14H2,1-5H3
InChIKeyGHBAGBHXNAWKQU-UHFFFAOYSA-N
MW424.43 g/mol
LogP3.24
Rot. Bonds15

About triethyl 3-diethoxyphosphorylpentane-1,3,5-tricarboxylate

triethyl 3-diethoxyphosphorylpentane-1,3,5-tricarboxylate (PubChem CID 15811792) has the molecular formula C18H33O9P and a molecular weight of 424.43 g/mol. Its IUPAC name is triethyl 3-diethoxyphosphorylpentane-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametriethyl 3-diethoxyphosphorylpentane-1,3,5-tricarboxylate
PubChem CID15811792
Molecular FormulaC18H33O9P
Molecular Weight424.43 g/mol
Exact Mass424.19
IUPAC Nametriethyl 3-diethoxyphosphorylpentane-1,3,5-tricarboxylate
SMILESCCOC(=O)CCC(CCC(=O)OCC)(C(=O)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C18H33O9P/c1-6-23-15(19)11-13-18(17(21)25-8-3,14-12-16(20)24-7-2)28(22,26-9-4)27-10-5/h6-14H2,1-5H3
InChIKeyGHBAGBHXNAWKQU-UHFFFAOYSA-N
XLogP3.24
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

diethyl 3,3-bis(diethoxyphosphoryl)heptanedioate
CID 20537346
tetraethyl propane-1,1,1,3-tetracarboxylate
CID 90920632
diethyl 2,2-dibromopentanedioate
CID 54436079
diethyl (2R)-2-acetyl-2-aminopentanedioate
CID 139979489
ethyl 2-diethoxyphosphoryl-2-methyl-3-oxobutanoate
CID 164685818
ethyl 4,4-dihydroxypentanoate
CID 123268886
ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate
CID 101023867
ethyl 4-ethyl-4-phosphanylhexanoate
CID 174578933
ethyl 5-amino-4,4-difluoro-5-oxopentanoate
CID 86647023
ethyl 4,4-diethoxypentanoate
CID 523027
diethyl 4,4,5,5,6,6,7,7-octafluorodecanedioate
CID 15093646
diethyl 2-methyl-2-nitropentanedioate
CID 10060515

Frequently Asked Questions

What is the IUPAC name of triethyl 3-diethoxyphosphorylpentane-1,3,5-tricarboxylate?
The IUPAC name of triethyl 3-diethoxyphosphorylpentane-1,3,5-tricarboxylate (CID 15811792) is triethyl 3-diethoxyphosphorylpentane-1,3,5-tricarboxylate.
What is the SMILES notation for triethyl 3-diethoxyphosphorylpentane-1,3,5-tricarboxylate?
The canonical SMILES for triethyl 3-diethoxyphosphorylpentane-1,3,5-tricarboxylate is CCOC(=O)CCC(CCC(=O)OCC)(C(=O)OCC)P(=O)(OCC)OCC.
What is the InChIKey of triethyl 3-diethoxyphosphorylpentane-1,3,5-tricarboxylate?
The InChIKey is GHBAGBHXNAWKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33O9P/c1-6-23-15(19)11-13-18(17(21)25-8-3,14-12-16(20)24-7-2)28(22,26-9-4)27-10-5/h6-14H2,1-5H3.
What are the key properties of triethyl 3-diethoxyphosphorylpentane-1,3,5-tricarboxylate?
triethyl 3-diethoxyphosphorylpentane-1,3,5-tricarboxylate has a molecular weight of 424.43 g/mol, XLogP of 3.24, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 3-diethoxyphosphorylpentane-1,3,5-tricarboxylate is sourced from PubChem (CID 15811792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).