3-(diethoxyphosphorylmethyl)heptane

C12H27O3P — CID 13197361

IUPAC3-(diethoxyphosphorylmethyl)heptane
SMILESCCCCC(CC)CP(=O)(OCC)OCC
InChIInChI=1S/C12H27O3P/c1-5-9-10-12(6-2)11-16(13,14-7-3)15-8-4/h12H,5-11H2,1-4H3
InChIKeyIQOJSXFGYUGTFQ-UHFFFAOYSA-N
MW250.32 g/mol
LogP4.47
Rot. Bonds10

About 3-(diethoxyphosphorylmethyl)heptane

3-(diethoxyphosphorylmethyl)heptane (PubChem CID 13197361) has the molecular formula C12H27O3P and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-(diethoxyphosphorylmethyl)heptane.

Molecular Properties

Compound Name3-(diethoxyphosphorylmethyl)heptane
PubChem CID13197361
Molecular FormulaC12H27O3P
Molecular Weight250.32 g/mol
Exact Mass250.17
IUPAC Name3-(diethoxyphosphorylmethyl)heptane
SMILESCCCCC(CC)CP(=O)(OCC)OCC
InChIInChI=1S/C12H27O3P/c1-5-9-10-12(6-2)11-16(13,14-7-3)15-8-4/h12H,5-11H2,1-4H3
InChIKeyIQOJSXFGYUGTFQ-UHFFFAOYSA-N
XLogP4.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(diethoxyphosphorylmethyl)heptane 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

4-(diethoxyphosphorylmethyl)octane
CID 102507048
(2R)-1-diethoxyphosphoryl-2-fluorohexane
CID 125470992
bis(bis(2-ethylhexyl)phosphinate);chromium(2+)
CID 18626793
tris(2-ethylhexyl-dioxido-oxo-λ5-phosphane);molybdenum
CID 18365586
3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane
CID 566100
2-ethylhexyl(2-methylpropoxy)phosphinic acid
CID 14088722
1-diethoxyphosphoryldodecan-2-ol
CID 10448817
1-diethoxyphosphorylheptan-2-ylazanium chloride
CID 134863072
3-[[butyl(propoxy)phosphoryl]oxymethyl]heptane
CID 91716456
bis(2-ethylhexyl) phosphate;cobalt
CID 174438001
CID 87184341
CID 87184341
magnesium bis(2-ethylhexyl) phosphate
CID 23071492

Frequently Asked Questions

What is the IUPAC name of 3-(diethoxyphosphorylmethyl)heptane?
The IUPAC name of 3-(diethoxyphosphorylmethyl)heptane (CID 13197361) is 3-(diethoxyphosphorylmethyl)heptane.
What is the SMILES notation for 3-(diethoxyphosphorylmethyl)heptane?
The canonical SMILES for 3-(diethoxyphosphorylmethyl)heptane is CCCCC(CC)CP(=O)(OCC)OCC.
What is the InChIKey of 3-(diethoxyphosphorylmethyl)heptane?
The InChIKey is IQOJSXFGYUGTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O3P/c1-5-9-10-12(6-2)11-16(13,14-7-3)15-8-4/h12H,5-11H2,1-4H3.
What are the key properties of 3-(diethoxyphosphorylmethyl)heptane?
3-(diethoxyphosphorylmethyl)heptane has a molecular weight of 250.32 g/mol, XLogP of 4.47, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethoxyphosphorylmethyl)heptane is sourced from PubChem (CID 13197361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).