(4E)-4-diethoxyphosphoryl-3-ethoxy-2-methylhexa-2,4-diene

C13H25O4P — CID 12599213

IUPAC(4E)-4-diethoxyphosphoryl-3-ethoxy-2-methylhexa-2,4-diene
SMILESC/C=C(\C(OCC)=C(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C13H25O4P/c1-7-12(13(11(5)6)15-8-2)18(14,16-9-3)17-10-4/h7H,8-10H2,1-6H3/b12-7+
InChIKeyCWPOGLNVPQCDHA-KPKJPENVSA-N
MW276.31 g/mol
LogP4.49
Rot. Bonds8

About (4E)-4-diethoxyphosphoryl-3-ethoxy-2-methylhexa-2,4-diene

(4E)-4-diethoxyphosphoryl-3-ethoxy-2-methylhexa-2,4-diene (PubChem CID 12599213) has the molecular formula C13H25O4P and a molecular weight of 276.31 g/mol. Its IUPAC name is (4E)-4-diethoxyphosphoryl-3-ethoxy-2-methylhexa-2,4-diene.

Molecular Properties

Compound Name(4E)-4-diethoxyphosphoryl-3-ethoxy-2-methylhexa-2,4-diene
PubChem CID12599213
Molecular FormulaC13H25O4P
Molecular Weight276.31 g/mol
Exact Mass276.15
IUPAC Name(4E)-4-diethoxyphosphoryl-3-ethoxy-2-methylhexa-2,4-diene
SMILESC/C=C(\C(OCC)=C(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C13H25O4P/c1-7-12(13(11(5)6)15-8-2)18(14,16-9-3)17-10-4/h7H,8-10H2,1-6H3/b12-7+
InChIKeyCWPOGLNVPQCDHA-KPKJPENVSA-N
XLogP4.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (4E)-4-diethoxyphosphoryl-3-ethoxy-2-methylhexa-2,4-diene?
The IUPAC name of (4E)-4-diethoxyphosphoryl-3-ethoxy-2-methylhexa-2,4-diene (CID 12599213) is (4E)-4-diethoxyphosphoryl-3-ethoxy-2-methylhexa-2,4-diene.
What is the SMILES notation for (4E)-4-diethoxyphosphoryl-3-ethoxy-2-methylhexa-2,4-diene?
The canonical SMILES for (4E)-4-diethoxyphosphoryl-3-ethoxy-2-methylhexa-2,4-diene is C/C=C(\C(OCC)=C(C)C)P(=O)(OCC)OCC.
What is the InChIKey of (4E)-4-diethoxyphosphoryl-3-ethoxy-2-methylhexa-2,4-diene?
The InChIKey is CWPOGLNVPQCDHA-KPKJPENVSA-N. The full InChI is InChI=1S/C13H25O4P/c1-7-12(13(11(5)6)15-8-2)18(14,16-9-3)17-10-4/h7H,8-10H2,1-6H3/b12-7+.
What are the key properties of (4E)-4-diethoxyphosphoryl-3-ethoxy-2-methylhexa-2,4-diene?
(4E)-4-diethoxyphosphoryl-3-ethoxy-2-methylhexa-2,4-diene has a molecular weight of 276.31 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-diethoxyphosphoryl-3-ethoxy-2-methylhexa-2,4-diene is sourced from PubChem (CID 12599213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).