2-[bis(3-ethoxypropoxy)phosphorylmethyl]pentanedioic acid

C16H31O9P — CID 140903597

IUPAC2-[bis(3-ethoxypropoxy)phosphorylmethyl]pentanedioic acid
SMILESCCOCCCOP(=O)(CC(CCC(=O)O)C(=O)O)OCCCOCC
InChIInChI=1S/C16H31O9P/c1-3-22-9-5-11-24-26(21,25-12-6-10-23-4-2)13-14(16(19)20)7-8-15(17)18/h14H,3-13H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyKGDHRZBPOWFWIA-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.63
Rot. Bonds18

About 2-[bis(3-ethoxypropoxy)phosphorylmethyl]pentanedioic acid

2-[bis(3-ethoxypropoxy)phosphorylmethyl]pentanedioic acid (PubChem CID 140903597) has the molecular formula C16H31O9P and a molecular weight of 398.39 g/mol. Its IUPAC name is 2-[bis(3-ethoxypropoxy)phosphorylmethyl]pentanedioic acid.

Molecular Properties

Compound Name2-[bis(3-ethoxypropoxy)phosphorylmethyl]pentanedioic acid
PubChem CID140903597
Molecular FormulaC16H31O9P
Molecular Weight398.39 g/mol
Exact Mass398.17
IUPAC Name2-[bis(3-ethoxypropoxy)phosphorylmethyl]pentanedioic acid
SMILESCCOCCCOP(=O)(CC(CCC(=O)O)C(=O)O)OCCCOCC
InChIInChI=1S/C16H31O9P/c1-3-22-9-5-11-24-26(21,25-12-6-10-23-4-2)13-14(16(19)20)7-8-15(17)18/h14H,3-13H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyKGDHRZBPOWFWIA-UHFFFAOYSA-N
XLogP2.63
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[bis[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphorylmethyl]pentanedioic acid
CID 134564914
2-(diethoxyphosphorylmethyl)pentanedioic acid
CID 118871925
5-ethoxy-2-(2-ethoxyethyl)pentanoic acid
CID 121219340
4-(diethoxyphosphorylmethyl)-5-oxo-5-prop-2-enoxypentanoic acid
CID 118895962
(2R)-2-[6-(2-ethoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid
CID 158277924
7-[2-(2-ethoxyethoxy)ethoxy]heptanoic acid
CID 23631652
2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid
CID 10448434
2-heptylpentanedioic acid
CID 18353896
6-ethoxy-2-methylhexanoic acid
CID 21074373
4-[2-(3-ethoxypropoxy)ethoxy]-4-oxobutanoic acid
CID 58559856
4-diethoxyphosphoryl-5-hydroxypentanoic acid
CID 175815296
3-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 155128339

Frequently Asked Questions

What is the IUPAC name of 2-[bis(3-ethoxypropoxy)phosphorylmethyl]pentanedioic acid?
The IUPAC name of 2-[bis(3-ethoxypropoxy)phosphorylmethyl]pentanedioic acid (CID 140903597) is 2-[bis(3-ethoxypropoxy)phosphorylmethyl]pentanedioic acid.
What is the SMILES notation for 2-[bis(3-ethoxypropoxy)phosphorylmethyl]pentanedioic acid?
The canonical SMILES for 2-[bis(3-ethoxypropoxy)phosphorylmethyl]pentanedioic acid is CCOCCCOP(=O)(CC(CCC(=O)O)C(=O)O)OCCCOCC.
What is the InChIKey of 2-[bis(3-ethoxypropoxy)phosphorylmethyl]pentanedioic acid?
The InChIKey is KGDHRZBPOWFWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31O9P/c1-3-22-9-5-11-24-26(21,25-12-6-10-23-4-2)13-14(16(19)20)7-8-15(17)18/h14H,3-13H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[bis(3-ethoxypropoxy)phosphorylmethyl]pentanedioic acid?
2-[bis(3-ethoxypropoxy)phosphorylmethyl]pentanedioic acid has a molecular weight of 398.39 g/mol, XLogP of 2.63, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(3-ethoxypropoxy)phosphorylmethyl]pentanedioic acid is sourced from PubChem (CID 140903597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).