3-diethoxyphosphoryl-2,2,5-trimethylhexane

C13H29O3P — CID 87328302

IUPAC3-diethoxyphosphoryl-2,2,5-trimethylhexane
SMILESCCOP(=O)(OCC)C(CC(C)C)C(C)(C)C
InChIInChI=1S/C13H29O3P/c1-8-15-17(14,16-9-2)12(10-11(3)4)13(5,6)7/h11-12H,8-10H2,1-7H3
InChIKeyNRPMFFDSGHFMDO-UHFFFAOYSA-N
MW264.35 g/mol
LogP4.71
Rot. Bonds7

About 3-diethoxyphosphoryl-2,2,5-trimethylhexane

3-diethoxyphosphoryl-2,2,5-trimethylhexane (PubChem CID 87328302) has the molecular formula C13H29O3P and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-2,2,5-trimethylhexane.

Molecular Properties

Compound Name3-diethoxyphosphoryl-2,2,5-trimethylhexane
PubChem CID87328302
Molecular FormulaC13H29O3P
Molecular Weight264.35 g/mol
Exact Mass264.19
IUPAC Name3-diethoxyphosphoryl-2,2,5-trimethylhexane
SMILESCCOP(=O)(OCC)C(CC(C)C)C(C)(C)C
InChIInChI=1S/C13H29O3P/c1-8-15-17(14,16-9-2)12(10-11(3)4)13(5,6)7/h11-12H,8-10H2,1-7H3
InChIKeyNRPMFFDSGHFMDO-UHFFFAOYSA-N
XLogP4.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-diethylphosphoryl-2,2,5-trimethylhexane
CID 118286657
(1S)-1-diethoxyphosphoryl-3-methylbutan-1-ol
CID 10944092
1-diethoxyphosphoryl-1-(1-diethoxyphosphorylethyldisulfanyl)ethane
CID 12536435
1-diethoxyphosphoryl-3-methylbutan-1-amine;oxalic acid
CID 12635018
2-diethoxyphosphorylbutane
CID 2733649
1-diethoxyphosphorylethanamine
CID 5149858
1-deuterio-1-diethoxyphosphoryl-1-fluoroethane
CID 10910232
CID 10935280
CID 10935280
4,4-bis(diethoxyphosphoryl)-2-propan-2-ylbutanal
CID 135001316
2-diethoxyphosphoryl-3-methylbutanenitrile
CID 11031342
1-[difluoromethyl(ethoxy)phosphoryl]oxyethane
CID 2758305
1-diethoxyphosphoryl-1-fluoro-4-methylpentane
CID 10681487

Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-2,2,5-trimethylhexane?
The IUPAC name of 3-diethoxyphosphoryl-2,2,5-trimethylhexane (CID 87328302) is 3-diethoxyphosphoryl-2,2,5-trimethylhexane.
What is the SMILES notation for 3-diethoxyphosphoryl-2,2,5-trimethylhexane?
The canonical SMILES for 3-diethoxyphosphoryl-2,2,5-trimethylhexane is CCOP(=O)(OCC)C(CC(C)C)C(C)(C)C.
What is the InChIKey of 3-diethoxyphosphoryl-2,2,5-trimethylhexane?
The InChIKey is NRPMFFDSGHFMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29O3P/c1-8-15-17(14,16-9-2)12(10-11(3)4)13(5,6)7/h11-12H,8-10H2,1-7H3.
What are the key properties of 3-diethoxyphosphoryl-2,2,5-trimethylhexane?
3-diethoxyphosphoryl-2,2,5-trimethylhexane has a molecular weight of 264.35 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-2,2,5-trimethylhexane is sourced from PubChem (CID 87328302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).