4,4-bis(dimethoxyphosphoryl)hepta-1,6-diene

C11H22O6P2 — CID 89464240

IUPAC4,4-bis(dimethoxyphosphoryl)hepta-1,6-diene
SMILESC=CCC(CC=C)(P(=O)(OC)OC)P(=O)(OC)OC
InChIInChI=1S/C11H22O6P2/c1-7-9-11(10-8-2,18(12,14-3)15-4)19(13,16-5)17-6/h7-8H,1-2,9-10H2,3-6H3
InChIKeyNDXGWJYAVFCCSK-UHFFFAOYSA-N
MW312.24 g/mol
LogP3.81
Rot. Bonds10

About 4,4-bis(dimethoxyphosphoryl)hepta-1,6-diene

4,4-bis(dimethoxyphosphoryl)hepta-1,6-diene (PubChem CID 89464240) has the molecular formula C11H22O6P2 and a molecular weight of 312.24 g/mol. Its IUPAC name is 4,4-bis(dimethoxyphosphoryl)hepta-1,6-diene.

Molecular Properties

Compound Name4,4-bis(dimethoxyphosphoryl)hepta-1,6-diene
PubChem CID89464240
Molecular FormulaC11H22O6P2
Molecular Weight312.24 g/mol
Exact Mass312.09
IUPAC Name4,4-bis(dimethoxyphosphoryl)hepta-1,6-diene
SMILESC=CCC(CC=C)(P(=O)(OC)OC)P(=O)(OC)OC
InChIInChI=1S/C11H22O6P2/c1-7-9-11(10-8-2,18(12,14-3)15-4)19(13,16-5)17-6/h7-8H,1-2,9-10H2,3-6H3
InChIKeyNDXGWJYAVFCCSK-UHFFFAOYSA-N
XLogP3.81
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(dimethoxyphosphoryl)hepta-1,6-diene?
The IUPAC name of 4,4-bis(dimethoxyphosphoryl)hepta-1,6-diene (CID 89464240) is 4,4-bis(dimethoxyphosphoryl)hepta-1,6-diene.
What is the SMILES notation for 4,4-bis(dimethoxyphosphoryl)hepta-1,6-diene?
The canonical SMILES for 4,4-bis(dimethoxyphosphoryl)hepta-1,6-diene is C=CCC(CC=C)(P(=O)(OC)OC)P(=O)(OC)OC.
What is the InChIKey of 4,4-bis(dimethoxyphosphoryl)hepta-1,6-diene?
The InChIKey is NDXGWJYAVFCCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O6P2/c1-7-9-11(10-8-2,18(12,14-3)15-4)19(13,16-5)17-6/h7-8H,1-2,9-10H2,3-6H3.
What are the key properties of 4,4-bis(dimethoxyphosphoryl)hepta-1,6-diene?
4,4-bis(dimethoxyphosphoryl)hepta-1,6-diene has a molecular weight of 312.24 g/mol, XLogP of 3.81, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(dimethoxyphosphoryl)hepta-1,6-diene is sourced from PubChem (CID 89464240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).