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

C11H21O4P — CID 12890472

IUPAC(4E)-4-dimethoxyphosphoryl-3-ethoxy-2-methylhexa-2,4-diene
SMILESC/C=C(\C(OCC)=C(C)C)P(=O)(OC)OC
InChIInChI=1S/C11H21O4P/c1-7-10(16(12,13-5)14-6)11(9(3)4)15-8-2/h7H,8H2,1-6H3/b10-7+
InChIKeyVNZWJSJCSKUBMR-JXMROGBWSA-N
MW248.26 g/mol
LogP3.71
Rot. Bonds6

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

(4E)-4-dimethoxyphosphoryl-3-ethoxy-2-methylhexa-2,4-diene (PubChem CID 12890472) has the molecular formula C11H21O4P and a molecular weight of 248.26 g/mol. Its IUPAC name is (4E)-4-dimethoxyphosphoryl-3-ethoxy-2-methylhexa-2,4-diene.

Molecular Properties

Compound Name(4E)-4-dimethoxyphosphoryl-3-ethoxy-2-methylhexa-2,4-diene
PubChem CID12890472
Molecular FormulaC11H21O4P
Molecular Weight248.26 g/mol
Exact Mass248.12
IUPAC Name(4E)-4-dimethoxyphosphoryl-3-ethoxy-2-methylhexa-2,4-diene
SMILESC/C=C(\C(OCC)=C(C)C)P(=O)(OC)OC
InChIInChI=1S/C11H21O4P/c1-7-10(16(12,13-5)14-6)11(9(3)4)15-8-2/h7H,8H2,1-6H3/b10-7+
InChIKeyVNZWJSJCSKUBMR-JXMROGBWSA-N
XLogP3.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 53.71
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-dimethoxyphosphoryl-3-ethoxy-2-methylhexa-2,4-diene?
The IUPAC name of (4E)-4-dimethoxyphosphoryl-3-ethoxy-2-methylhexa-2,4-diene (CID 12890472) is (4E)-4-dimethoxyphosphoryl-3-ethoxy-2-methylhexa-2,4-diene.
What is the SMILES notation for (4E)-4-dimethoxyphosphoryl-3-ethoxy-2-methylhexa-2,4-diene?
The canonical SMILES for (4E)-4-dimethoxyphosphoryl-3-ethoxy-2-methylhexa-2,4-diene is C/C=C(\C(OCC)=C(C)C)P(=O)(OC)OC.
What is the InChIKey of (4E)-4-dimethoxyphosphoryl-3-ethoxy-2-methylhexa-2,4-diene?
The InChIKey is VNZWJSJCSKUBMR-JXMROGBWSA-N. The full InChI is InChI=1S/C11H21O4P/c1-7-10(16(12,13-5)14-6)11(9(3)4)15-8-2/h7H,8H2,1-6H3/b10-7+.
What are the key properties of (4E)-4-dimethoxyphosphoryl-3-ethoxy-2-methylhexa-2,4-diene?
(4E)-4-dimethoxyphosphoryl-3-ethoxy-2-methylhexa-2,4-diene has a molecular weight of 248.26 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-dimethoxyphosphoryl-3-ethoxy-2-methylhexa-2,4-diene is sourced from PubChem (CID 12890472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).