3-(dimethoxyphosphorylmethyl)hexanedioic acid

C9H17O7P — CID 139636448

IUPAC3-(dimethoxyphosphorylmethyl)hexanedioic acid
SMILESCOP(=O)(CC(CCC(=O)O)CC(=O)O)OC
InChIInChI=1S/C9H17O7P/c1-15-17(14,16-2)6-7(5-9(12)13)3-4-8(10)11/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyNZDWERKLUUYTEK-UHFFFAOYSA-N
MW268.20 g/mol
LogP1.43
Rot. Bonds9

About 3-(dimethoxyphosphorylmethyl)hexanedioic acid

3-(dimethoxyphosphorylmethyl)hexanedioic acid (PubChem CID 139636448) has the molecular formula C9H17O7P and a molecular weight of 268.20 g/mol. Its IUPAC name is 3-(dimethoxyphosphorylmethyl)hexanedioic acid.

Molecular Properties

Compound Name3-(dimethoxyphosphorylmethyl)hexanedioic acid
PubChem CID139636448
Molecular FormulaC9H17O7P
Molecular Weight268.20 g/mol
Exact Mass268.07
IUPAC Name3-(dimethoxyphosphorylmethyl)hexanedioic acid
SMILESCOP(=O)(CC(CCC(=O)O)CC(=O)O)OC
InChIInChI=1S/C9H17O7P/c1-15-17(14,16-2)6-7(5-9(12)13)3-4-8(10)11/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyNZDWERKLUUYTEK-UHFFFAOYSA-N
XLogP1.43
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(dimethoxyphosphorylmethyl)hexanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethylhexanedioic acid
CID 18477236
3-(2-methylpropyl)hexanedioic acid
CID 141433845
(3S)-3-methoxyhexanedioic acid
CID 12636073
3-dimethoxyphosphoryl-2-methylpropanoic acid
CID 88734508
3-(2-aminoethyl)hexanedioic acid
CID 141064631
3-(2,2-diaminoethyl)hexanedioic acid
CID 91120967
2-[hydroxy(methoxy)phosphoryl]butanedioic acid
CID 19418286
2-(diethoxyphosphorylmethyl)pentanedioic acid
CID 118871925
3-methylhexanedioic acid;dihydrobromide
CID 172737269
2-methylperoxypentanedioic acid
CID 87972378
deuterium monohydride;methane;4-[2-(5-methoxypentanoyloxy)ethyl]-6-oxoheptanoic acid
CID 158303130
4-[2-(4-methoxybutan-2-ylcarbamoylamino)ethyl]heptanoic acid
CID 64604491

Frequently Asked Questions

What is the IUPAC name of 3-(dimethoxyphosphorylmethyl)hexanedioic acid?
The IUPAC name of 3-(dimethoxyphosphorylmethyl)hexanedioic acid (CID 139636448) is 3-(dimethoxyphosphorylmethyl)hexanedioic acid.
What is the SMILES notation for 3-(dimethoxyphosphorylmethyl)hexanedioic acid?
The canonical SMILES for 3-(dimethoxyphosphorylmethyl)hexanedioic acid is COP(=O)(CC(CCC(=O)O)CC(=O)O)OC.
What is the InChIKey of 3-(dimethoxyphosphorylmethyl)hexanedioic acid?
The InChIKey is NZDWERKLUUYTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O7P/c1-15-17(14,16-2)6-7(5-9(12)13)3-4-8(10)11/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 3-(dimethoxyphosphorylmethyl)hexanedioic acid?
3-(dimethoxyphosphorylmethyl)hexanedioic acid has a molecular weight of 268.20 g/mol, XLogP of 1.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethoxyphosphorylmethyl)hexanedioic acid is sourced from PubChem (CID 139636448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).