2-[[benzyl(propanoyloxymethoxy)phosphoryl]methyl]pentanedioic acid

C17H23O8P — CID 22466181

IUPAC2-[[benzyl(propanoyloxymethoxy)phosphoryl]methyl]pentanedioic acid
SMILESCCC(=O)OCOP(=O)(Cc1ccccc1)CC(CCC(=O)O)C(=O)O
InChIInChI=1S/C17H23O8P/c1-2-16(20)24-12-25-26(23,10-13-6-4-3-5-7-13)11-14(17(21)22)8-9-15(18)19/h3-7,14H,2,8-12H2,1H3,(H,18,19)(H,21,22)
InChIKeyOQOWUISMBLYVED-UHFFFAOYSA-N
MW386.34 g/mol
LogP2.96
Rot. Bonds12

About 2-[[benzyl(propanoyloxymethoxy)phosphoryl]methyl]pentanedioic acid

2-[[benzyl(propanoyloxymethoxy)phosphoryl]methyl]pentanedioic acid (PubChem CID 22466181) has the molecular formula C17H23O8P and a molecular weight of 386.34 g/mol. Its IUPAC name is 2-[[benzyl(propanoyloxymethoxy)phosphoryl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[[benzyl(propanoyloxymethoxy)phosphoryl]methyl]pentanedioic acid
PubChem CID22466181
Molecular FormulaC17H23O8P
Molecular Weight386.34 g/mol
Exact Mass386.11
IUPAC Name2-[[benzyl(propanoyloxymethoxy)phosphoryl]methyl]pentanedioic acid
SMILESCCC(=O)OCOP(=O)(Cc1ccccc1)CC(CCC(=O)O)C(=O)O
InChIInChI=1S/C17H23O8P/c1-2-16(20)24-12-25-26(23,10-13-6-4-3-5-7-13)11-14(17(21)22)8-9-15(18)19/h3-7,14H,2,8-12H2,1H3,(H,18,19)(H,21,22)
InChIKeyOQOWUISMBLYVED-UHFFFAOYSA-N
XLogP2.96
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid
CID 10448434
dibenzyl 2-[[benzyl(phenylmethoxy)phosphoryl]methyl]pentanedioate
CID 11050062
2-[2-[benzyl(hydroxy)phosphoryl]propyl]pentanedioic acid
CID 19357697
2-[[(benzylamino)methyl-methylphosphoryl]methyl]pentanedioic acid
CID 21338253
2-(diethoxyphosphorylmethyl)pentanedioic acid
CID 118871925
(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphinic acid
CID 15552005
4-phenylmethoxycarbonyloctanoic acid
CID 68803226
2-[1-[benzyl(hydroxy)phosphoryl]but-2-enyl]pentanedioic acid
CID 54066349
2-[[(2-fluorophenyl)-hydroxyphosphoryl]methyl]pentanedioic acid
CID 151105625
benzyl propanoate;hydrochloride
CID 140986165
2-[bis[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphorylmethyl]pentanedioic acid
CID 134564914
2-[[hydroxy-[(2-methylanilino)-phenylmethyl]phosphoryl]methyl]pentanedioic acid
CID 22460593

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(propanoyloxymethoxy)phosphoryl]methyl]pentanedioic acid?
The IUPAC name of 2-[[benzyl(propanoyloxymethoxy)phosphoryl]methyl]pentanedioic acid (CID 22466181) is 2-[[benzyl(propanoyloxymethoxy)phosphoryl]methyl]pentanedioic acid.
What is the SMILES notation for 2-[[benzyl(propanoyloxymethoxy)phosphoryl]methyl]pentanedioic acid?
The canonical SMILES for 2-[[benzyl(propanoyloxymethoxy)phosphoryl]methyl]pentanedioic acid is CCC(=O)OCOP(=O)(Cc1ccccc1)CC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[benzyl(propanoyloxymethoxy)phosphoryl]methyl]pentanedioic acid?
The InChIKey is OQOWUISMBLYVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23O8P/c1-2-16(20)24-12-25-26(23,10-13-6-4-3-5-7-13)11-14(17(21)22)8-9-15(18)19/h3-7,14H,2,8-12H2,1H3,(H,18,19)(H,21,22).
What are the key properties of 2-[[benzyl(propanoyloxymethoxy)phosphoryl]methyl]pentanedioic acid?
2-[[benzyl(propanoyloxymethoxy)phosphoryl]methyl]pentanedioic acid has a molecular weight of 386.34 g/mol, XLogP of 2.96, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(propanoyloxymethoxy)phosphoryl]methyl]pentanedioic acid is sourced from PubChem (CID 22466181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).