2,6-dimethylheptan-4-yl hydrogen phosphate

C9H20O4P- — CID 21117595

IUPAC2,6-dimethylheptan-4-yl hydrogen phosphate
SMILESCC(C)CC(CC(C)C)OP(=O)([O-])O
InChIInChI=1S/C9H21O4P/c1-7(2)5-9(6-8(3)4)13-14(10,11)12/h7-9H,5-6H2,1-4H3,(H2,10,11,12)/p-1
InChIKeyZTZKGWZFTOOGKT-UHFFFAOYSA-M
MW223.23 g/mol
LogP1.92
Rot. Bonds6

About 2,6-dimethylheptan-4-yl hydrogen phosphate

2,6-dimethylheptan-4-yl hydrogen phosphate (PubChem CID 21117595) has the molecular formula C9H20O4P- and a molecular weight of 223.23 g/mol. Its IUPAC name is 2,6-dimethylheptan-4-yl hydrogen phosphate.

Molecular Properties

Compound Name2,6-dimethylheptan-4-yl hydrogen phosphate
PubChem CID21117595
Molecular FormulaC9H20O4P-
Molecular Weight223.23 g/mol
Exact Mass223.11
IUPAC Name2,6-dimethylheptan-4-yl hydrogen phosphate
SMILESCC(C)CC(CC(C)C)OP(=O)([O-])O
InChIInChI=1S/C9H21O4P/c1-7(2)5-9(6-8(3)4)13-14(10,11)12/h7-9H,5-6H2,1-4H3,(H2,10,11,12)/p-1
InChIKeyZTZKGWZFTOOGKT-UHFFFAOYSA-M
XLogP1.92
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,6-dimethylheptan-4-yl hydrogen phosphate 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

magnesium 2,6-dimethylheptan-4-yl phosphate
CID 172766773
potassium;2,6-dimethylheptan-4-yl dihydrogen phosphate;hydride
CID 174996934
1,3-dihydroxypropan-2-yl hydrogen phosphate
CID 66557594
calcium;dihydrogen phosphate;propan-2-yl hydrogen phosphate
CID 175259848
1-(trimethylazaniumyl)butan-2-yl hydrogen phosphate
CID 87076756
2-aminoethanol;2,6,8-trimethylnonan-4-yl dihydrogen phosphate
CID 174547407
dihydrogen phosphate;tetramethylphosphanium
CID 71359633
2,6-dimethylheptan-4-yl hydrogen carbonate
CID 154411359
1-(trimethylazaniumyl)hexan-2-yl hydrogen phosphate
CID 172844309
dihydroxy-(4-methylpentan-2-yloxy)-sulfanylidene-lambda5-phosphane
CID 10241836
bis(2,6-dimethylheptan-4-yl) propanedioate
CID 174999173
4-methyl-2-phosphonooxypentanoic acid
CID 123780215

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylheptan-4-yl hydrogen phosphate?
The IUPAC name of 2,6-dimethylheptan-4-yl hydrogen phosphate (CID 21117595) is 2,6-dimethylheptan-4-yl hydrogen phosphate.
What is the SMILES notation for 2,6-dimethylheptan-4-yl hydrogen phosphate?
The canonical SMILES for 2,6-dimethylheptan-4-yl hydrogen phosphate is CC(C)CC(CC(C)C)OP(=O)([O-])O.
What is the InChIKey of 2,6-dimethylheptan-4-yl hydrogen phosphate?
The InChIKey is ZTZKGWZFTOOGKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H21O4P/c1-7(2)5-9(6-8(3)4)13-14(10,11)12/h7-9H,5-6H2,1-4H3,(H2,10,11,12)/p-1.
What are the key properties of 2,6-dimethylheptan-4-yl hydrogen phosphate?
2,6-dimethylheptan-4-yl hydrogen phosphate has a molecular weight of 223.23 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylheptan-4-yl hydrogen phosphate is sourced from PubChem (CID 21117595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).