3-(diethoxyphosphorylmethyl)hepta-1,2-diene

C12H23O3P — CID 12533983

IUPAC3-(diethoxyphosphorylmethyl)hepta-1,2-diene
SMILESC=C=C(CCCC)CP(=O)(OCC)OCC
InChIInChI=1S/C12H23O3P/c1-5-9-10-12(6-2)11-16(13,14-7-3)15-8-4/h2,5,7-11H2,1,3-4H3
InChIKeyISMBMTOKUSTEQI-UHFFFAOYSA-N
MW246.29 g/mol
LogP4.15
Rot. Bonds9

About 3-(diethoxyphosphorylmethyl)hepta-1,2-diene

3-(diethoxyphosphorylmethyl)hepta-1,2-diene (PubChem CID 12533983) has the molecular formula C12H23O3P and a molecular weight of 246.29 g/mol. Its IUPAC name is 3-(diethoxyphosphorylmethyl)hepta-1,2-diene.

Molecular Properties

Compound Name3-(diethoxyphosphorylmethyl)hepta-1,2-diene
PubChem CID12533983
Molecular FormulaC12H23O3P
Molecular Weight246.29 g/mol
Exact Mass246.14
IUPAC Name3-(diethoxyphosphorylmethyl)hepta-1,2-diene
SMILESC=C=C(CCCC)CP(=O)(OCC)OCC
InChIInChI=1S/C12H23O3P/c1-5-9-10-12(6-2)11-16(13,14-7-3)15-8-4/h2,5,7-11H2,1,3-4H3
InChIKeyISMBMTOKUSTEQI-UHFFFAOYSA-N
XLogP4.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(diethoxyphosphorylmethyl)hepta-1,2-diene 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-(diethoxyphosphorylmethyl)hepta-1,2-diene?
The IUPAC name of 3-(diethoxyphosphorylmethyl)hepta-1,2-diene (CID 12533983) is 3-(diethoxyphosphorylmethyl)hepta-1,2-diene.
What is the SMILES notation for 3-(diethoxyphosphorylmethyl)hepta-1,2-diene?
The canonical SMILES for 3-(diethoxyphosphorylmethyl)hepta-1,2-diene is C=C=C(CCCC)CP(=O)(OCC)OCC.
What is the InChIKey of 3-(diethoxyphosphorylmethyl)hepta-1,2-diene?
The InChIKey is ISMBMTOKUSTEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O3P/c1-5-9-10-12(6-2)11-16(13,14-7-3)15-8-4/h2,5,7-11H2,1,3-4H3.
What are the key properties of 3-(diethoxyphosphorylmethyl)hepta-1,2-diene?
3-(diethoxyphosphorylmethyl)hepta-1,2-diene has a molecular weight of 246.29 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethoxyphosphorylmethyl)hepta-1,2-diene is sourced from PubChem (CID 12533983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).