1-diethoxyphosphoryl-4-methylhexa-2,4-diene

C11H21O3P — CID 85349066

IUPAC1-diethoxyphosphoryl-4-methylhexa-2,4-diene
SMILESCC=C(C)C=CCP(=O)(OCC)OCC
InChIInChI=1S/C11H21O3P/c1-5-11(4)9-8-10-15(12,13-6-2)14-7-3/h5,8-9H,6-7,10H2,1-4H3
InChIKeyDELDOTLENOAILT-UHFFFAOYSA-N
MW232.26 g/mol
LogP3.77
Rot. Bonds7

About 1-diethoxyphosphoryl-4-methylhexa-2,4-diene

1-diethoxyphosphoryl-4-methylhexa-2,4-diene (PubChem CID 85349066) has the molecular formula C11H21O3P and a molecular weight of 232.26 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-4-methylhexa-2,4-diene.

Molecular Properties

Compound Name1-diethoxyphosphoryl-4-methylhexa-2,4-diene
PubChem CID85349066
Molecular FormulaC11H21O3P
Molecular Weight232.26 g/mol
Exact Mass232.12
IUPAC Name1-diethoxyphosphoryl-4-methylhexa-2,4-diene
SMILESCC=C(C)C=CCP(=O)(OCC)OCC
InChIInChI=1S/C11H21O3P/c1-5-11(4)9-8-10-15(12,13-6-2)14-7-3/h5,8-9H,6-7,10H2,1-4H3
InChIKeyDELDOTLENOAILT-UHFFFAOYSA-N
XLogP3.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2E,4E)-4-Methyl-2,4-hexadienyl]phosphonic acid diethyl ester
CID 10966369
(1E,3E)-1-diethoxyphosphoryl-4,8-dimethylnona-1,3,7-triene
CID 11266150
(E)-2-diethoxyphosphorylpent-2-ene
CID 13613003
diethyl [(1E,3Z)-hexa-1,3-dienyl] phosphate
CID 155635557
(E)-5-diethoxyphosphoryl-5-fluoropent-2-ene
CID 10775488
(1E,4E,6E)-1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,4,6,10-tetraene
CID 89272554
3-Diethoxyphosphoryl-4-methylpenta-1,3-diene
CID 11106827
(2E,4E)-1-diethoxyphosphorylhexa-2,4-diene
CID 11816810
(Z)-1-diethoxyphosphoryl-4-methylhex-3-ene
CID 13165582
(E)-2-diethoxyphosphoryl-4-methylpent-2-ene
CID 13613004
(Z)-2-diethoxyphosphoryl-4-methylpent-2-ene
CID 13613005
(E)-3-diethoxyphosphorylpent-2-ene
CID 13613015

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-4-methylhexa-2,4-diene?
The IUPAC name of 1-diethoxyphosphoryl-4-methylhexa-2,4-diene (CID 85349066) is 1-diethoxyphosphoryl-4-methylhexa-2,4-diene.
What is the SMILES notation for 1-diethoxyphosphoryl-4-methylhexa-2,4-diene?
The canonical SMILES for 1-diethoxyphosphoryl-4-methylhexa-2,4-diene is CC=C(C)C=CCP(=O)(OCC)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-4-methylhexa-2,4-diene?
The InChIKey is DELDOTLENOAILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21O3P/c1-5-11(4)9-8-10-15(12,13-6-2)14-7-3/h5,8-9H,6-7,10H2,1-4H3.
What are the key properties of 1-diethoxyphosphoryl-4-methylhexa-2,4-diene?
1-diethoxyphosphoryl-4-methylhexa-2,4-diene has a molecular weight of 232.26 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-4-methylhexa-2,4-diene is sourced from PubChem (CID 85349066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).