3-diethoxyphosphoryl-5-methylhexa-1,3,4-triene

C11H19O3P — CID 12520739

IUPAC3-diethoxyphosphoryl-5-methylhexa-1,3,4-triene
SMILESC=CC(=C=C(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C11H19O3P/c1-6-11(9-10(4)5)15(12,13-7-2)14-8-3/h6H,1,7-8H2,2-5H3
InChIKeyWIVSRNUKACHXGB-UHFFFAOYSA-N
MW230.24 g/mol
LogP3.89
Rot. Bonds6

About 3-diethoxyphosphoryl-5-methylhexa-1,3,4-triene

3-diethoxyphosphoryl-5-methylhexa-1,3,4-triene (PubChem CID 12520739) has the molecular formula C11H19O3P and a molecular weight of 230.24 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-5-methylhexa-1,3,4-triene.

Molecular Properties

Compound Name3-diethoxyphosphoryl-5-methylhexa-1,3,4-triene
PubChem CID12520739
Molecular FormulaC11H19O3P
Molecular Weight230.24 g/mol
Exact Mass230.11
IUPAC Name3-diethoxyphosphoryl-5-methylhexa-1,3,4-triene
SMILESC=CC(=C=C(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C11H19O3P/c1-6-11(9-10(4)5)15(12,13-7-2)14-8-3/h6H,1,7-8H2,2-5H3
InChIKeyWIVSRNUKACHXGB-UHFFFAOYSA-N
XLogP3.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 53.89
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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Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-5-methylhexa-1,3,4-triene?
The IUPAC name of 3-diethoxyphosphoryl-5-methylhexa-1,3,4-triene (CID 12520739) is 3-diethoxyphosphoryl-5-methylhexa-1,3,4-triene.
What is the SMILES notation for 3-diethoxyphosphoryl-5-methylhexa-1,3,4-triene?
The canonical SMILES for 3-diethoxyphosphoryl-5-methylhexa-1,3,4-triene is C=CC(=C=C(C)C)P(=O)(OCC)OCC.
What is the InChIKey of 3-diethoxyphosphoryl-5-methylhexa-1,3,4-triene?
The InChIKey is WIVSRNUKACHXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19O3P/c1-6-11(9-10(4)5)15(12,13-7-2)14-8-3/h6H,1,7-8H2,2-5H3.
What are the key properties of 3-diethoxyphosphoryl-5-methylhexa-1,3,4-triene?
3-diethoxyphosphoryl-5-methylhexa-1,3,4-triene has a molecular weight of 230.24 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-5-methylhexa-1,3,4-triene is sourced from PubChem (CID 12520739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).