[1-(1-hydroxy-3-methylhexan-3-yl)oxy-3-methylpentan-3-yl] dimethyl phosphate

C15H33O6P — CID 123254955

IUPAC[1-(1-hydroxy-3-methylhexan-3-yl)oxy-3-methylpentan-3-yl] dimethyl phosphate
SMILESCCCC(C)(CCO)OCCC(C)(CC)OP(=O)(OC)OC
InChIInChI=1S/C15H33O6P/c1-7-9-15(4,10-12-16)20-13-11-14(3,8-2)21-22(17,18-5)19-6/h16H,7-13H2,1-6H3
InChIKeyIZMWEGUNIIOLNG-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.92
Rot. Bonds13

About [1-(1-hydroxy-3-methylhexan-3-yl)oxy-3-methylpentan-3-yl] dimethyl phosphate

[1-(1-hydroxy-3-methylhexan-3-yl)oxy-3-methylpentan-3-yl] dimethyl phosphate (PubChem CID 123254955) has the molecular formula C15H33O6P and a molecular weight of 340.40 g/mol. Its IUPAC name is [1-(1-hydroxy-3-methylhexan-3-yl)oxy-3-methylpentan-3-yl] dimethyl phosphate.

Molecular Properties

Compound Name[1-(1-hydroxy-3-methylhexan-3-yl)oxy-3-methylpentan-3-yl] dimethyl phosphate
PubChem CID123254955
Molecular FormulaC15H33O6P
Molecular Weight340.40 g/mol
Exact Mass340.20
IUPAC Name[1-(1-hydroxy-3-methylhexan-3-yl)oxy-3-methylpentan-3-yl] dimethyl phosphate
SMILESCCCC(C)(CCO)OCCC(C)(CC)OP(=O)(OC)OC
InChIInChI=1S/C15H33O6P/c1-7-9-15(4,10-12-16)20-13-11-14(3,8-2)21-22(17,18-5)19-6/h16H,7-13H2,1-6H3
InChIKeyIZMWEGUNIIOLNG-UHFFFAOYSA-N
XLogP3.92
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-(1-hydroxy-3-methylhexan-3-yl)oxy-3-methylpentan-3-yl] dimethyl 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

3-(3-ethoxy-3-methylpentoxy)-3-methylpentan-1-ol
CID 155151234
2-(4,7-dimethyloctan-4-yloxy)ethanol
CID 142712645
tris(5-hydroxy-3,3-dimethylpentyl) phosphate
CID 139533089
3-ethylpentan-3-yl dimethyl phosphate
CID 57180784
2-(3,3-dimethylbutoxy)-2-methylbutan-1-ol
CID 90988843
3-methylheptan-3-yl dihydrogen phosphate
CID 152563174
4-(1-methoxy-3-methylpentan-3-yl)oxy-2-methylbutan-2-amine
CID 142600828
3-methyl-3-(3-methylbutoxy)hexane
CID 91309958
3-butoxy-4-iodo-3-methylbutan-1-ol
CID 88929319
butyl 4-hydroxybutyl methyl phosphate
CID 71322599
1,1-dihydroxyethyl dimethyl phosphate
CID 142647593
O-(3-methylhexan-3-yl)hydroxylamine
CID 163872522

Frequently Asked Questions

What is the IUPAC name of [1-(1-hydroxy-3-methylhexan-3-yl)oxy-3-methylpentan-3-yl] dimethyl phosphate?
The IUPAC name of [1-(1-hydroxy-3-methylhexan-3-yl)oxy-3-methylpentan-3-yl] dimethyl phosphate (CID 123254955) is [1-(1-hydroxy-3-methylhexan-3-yl)oxy-3-methylpentan-3-yl] dimethyl phosphate.
What is the SMILES notation for [1-(1-hydroxy-3-methylhexan-3-yl)oxy-3-methylpentan-3-yl] dimethyl phosphate?
The canonical SMILES for [1-(1-hydroxy-3-methylhexan-3-yl)oxy-3-methylpentan-3-yl] dimethyl phosphate is CCCC(C)(CCO)OCCC(C)(CC)OP(=O)(OC)OC.
What is the InChIKey of [1-(1-hydroxy-3-methylhexan-3-yl)oxy-3-methylpentan-3-yl] dimethyl phosphate?
The InChIKey is IZMWEGUNIIOLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33O6P/c1-7-9-15(4,10-12-16)20-13-11-14(3,8-2)21-22(17,18-5)19-6/h16H,7-13H2,1-6H3.
What are the key properties of [1-(1-hydroxy-3-methylhexan-3-yl)oxy-3-methylpentan-3-yl] dimethyl phosphate?
[1-(1-hydroxy-3-methylhexan-3-yl)oxy-3-methylpentan-3-yl] dimethyl phosphate has a molecular weight of 340.40 g/mol, XLogP of 3.92, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-hydroxy-3-methylhexan-3-yl)oxy-3-methylpentan-3-yl] dimethyl phosphate is sourced from PubChem (CID 123254955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).