3-diethylphosphoryl-2,2,5-trimethylhexane

C13H29OP — CID 118286657

IUPAC3-diethylphosphoryl-2,2,5-trimethylhexane
SMILESCCP(=O)(CC)C(CC(C)C)C(C)(C)C
InChIInChI=1S/C13H29OP/c1-8-15(14,9-2)12(10-11(3)4)13(5,6)7/h11-12H,8-10H2,1-7H3
InChIKeyUEHRBZHTPRMKMX-UHFFFAOYSA-N
MW232.35 g/mol
LogP4.85
Rot. Bonds5

About 3-diethylphosphoryl-2,2,5-trimethylhexane

3-diethylphosphoryl-2,2,5-trimethylhexane (PubChem CID 118286657) has the molecular formula C13H29OP and a molecular weight of 232.35 g/mol. Its IUPAC name is 3-diethylphosphoryl-2,2,5-trimethylhexane.

Molecular Properties

Compound Name3-diethylphosphoryl-2,2,5-trimethylhexane
PubChem CID118286657
Molecular FormulaC13H29OP
Molecular Weight232.35 g/mol
Exact Mass232.20
IUPAC Name3-diethylphosphoryl-2,2,5-trimethylhexane
SMILESCCP(=O)(CC)C(CC(C)C)C(C)(C)C
InChIInChI=1S/C13H29OP/c1-8-15(14,9-2)12(10-11(3)4)13(5,6)7/h11-12H,8-10H2,1-7H3
InChIKeyUEHRBZHTPRMKMX-UHFFFAOYSA-N
XLogP4.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-diethylphosphoryl-2,2,5-trimethylhexane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-diethylphosphoryl-2,2,5-trimethylhexane?
The IUPAC name of 3-diethylphosphoryl-2,2,5-trimethylhexane (CID 118286657) is 3-diethylphosphoryl-2,2,5-trimethylhexane.
What is the SMILES notation for 3-diethylphosphoryl-2,2,5-trimethylhexane?
The canonical SMILES for 3-diethylphosphoryl-2,2,5-trimethylhexane is CCP(=O)(CC)C(CC(C)C)C(C)(C)C.
What is the InChIKey of 3-diethylphosphoryl-2,2,5-trimethylhexane?
The InChIKey is UEHRBZHTPRMKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29OP/c1-8-15(14,9-2)12(10-11(3)4)13(5,6)7/h11-12H,8-10H2,1-7H3.
What are the key properties of 3-diethylphosphoryl-2,2,5-trimethylhexane?
3-diethylphosphoryl-2,2,5-trimethylhexane has a molecular weight of 232.35 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethylphosphoryl-2,2,5-trimethylhexane is sourced from PubChem (CID 118286657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).