2,5-bis(diethoxyphosphoryl)hexanedioic acid

C14H28O10P2 — CID 54116909

IUPAC2,5-bis(diethoxyphosphoryl)hexanedioic acid
SMILESCCOP(=O)(OCC)C(CCC(C(=O)O)P(=O)(OCC)OCC)C(=O)O
InChIInChI=1S/C14H28O10P2/c1-5-21-25(19,22-6-2)11(13(15)16)9-10-12(14(17)18)26(20,23-7-3)24-8-4/h11-12H,5-10H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyNKYQZWPSYXSTJJ-UHFFFAOYSA-N
MW418.32 g/mol
LogP3.21
Rot. Bonds15

About 2,5-bis(diethoxyphosphoryl)hexanedioic acid

2,5-bis(diethoxyphosphoryl)hexanedioic acid (PubChem CID 54116909) has the molecular formula C14H28O10P2 and a molecular weight of 418.32 g/mol. Its IUPAC name is 2,5-bis(diethoxyphosphoryl)hexanedioic acid.

Molecular Properties

Compound Name2,5-bis(diethoxyphosphoryl)hexanedioic acid
PubChem CID54116909
Molecular FormulaC14H28O10P2
Molecular Weight418.32 g/mol
Exact Mass418.12
IUPAC Name2,5-bis(diethoxyphosphoryl)hexanedioic acid
SMILESCCOP(=O)(OCC)C(CCC(C(=O)O)P(=O)(OCC)OCC)C(=O)O
InChIInChI=1S/C14H28O10P2/c1-5-21-25(19,22-6-2)11(13(15)16)9-10-12(14(17)18)26(20,23-7-3)24-8-4/h11-12H,5-10H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyNKYQZWPSYXSTJJ-UHFFFAOYSA-N
XLogP3.21
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-diethoxyphosphorylpentanoate
CID 6992997
2-[2,2-bis(diethoxyphosphoryl)ethyl]propanedioic acid
CID 23283927
ethyl 2-diethoxyphosphoryltridecanoate
CID 56931385
ethyl (2S)-2-diethoxyphosphorylhexadecanoate
CID 98633198
(1R)-1-diethoxyphosphoryl-3-methoxypropan-1-ol
CID 125471550
3,3-bis(diethoxyphosphoryl)propanoic acid
CID 19689030
ethyl 2-diethoxyphosphoryl-5-fluoropentanoate
CID 86678426
4-diethoxyphosphoryl-5-hydroxypentanoic acid
CID 175815296
3-diethoxyphosphoryl-2-methylhept-1-ene
CID 10658188
ethyl 5-diethoxyphosphoryl-6-oxoheptanoate
CID 10852295
2-diethoxyphosphoryl-3-(2,5-dihydroxynaphthalen-1-yl)propanoic acid
CID 10951749
2-[ethoxy(methyl)phosphoryl]propanoic acid
CID 87306109

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(diethoxyphosphoryl)hexanedioic acid?
The IUPAC name of 2,5-bis(diethoxyphosphoryl)hexanedioic acid (CID 54116909) is 2,5-bis(diethoxyphosphoryl)hexanedioic acid.
What is the SMILES notation for 2,5-bis(diethoxyphosphoryl)hexanedioic acid?
The canonical SMILES for 2,5-bis(diethoxyphosphoryl)hexanedioic acid is CCOP(=O)(OCC)C(CCC(C(=O)O)P(=O)(OCC)OCC)C(=O)O.
What is the InChIKey of 2,5-bis(diethoxyphosphoryl)hexanedioic acid?
The InChIKey is NKYQZWPSYXSTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O10P2/c1-5-21-25(19,22-6-2)11(13(15)16)9-10-12(14(17)18)26(20,23-7-3)24-8-4/h11-12H,5-10H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 2,5-bis(diethoxyphosphoryl)hexanedioic acid?
2,5-bis(diethoxyphosphoryl)hexanedioic acid has a molecular weight of 418.32 g/mol, XLogP of 3.21, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(diethoxyphosphoryl)hexanedioic acid is sourced from PubChem (CID 54116909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).