(4E)-4-(diethoxyphosphorylmethylidene)-2,3-dimethyloctan-3-ol

C15H31O4P — CID 11347315

IUPAC(4E)-4-(diethoxyphosphorylmethylidene)-2,3-dimethyloctan-3-ol
SMILESCCCC/C(=C\P(=O)(OCC)OCC)C(C)(O)C(C)C
InChIInChI=1S/C15H31O4P/c1-7-10-11-14(15(6,16)13(4)5)12-20(17,18-8-2)19-9-3/h12-13,16H,7-11H2,1-6H3/b14-12+
InChIKeyLKMMHLHJSWQHJX-WYMLVPIESA-N
MW306.38 g/mol
LogP4.73
Rot. Bonds10

About (4E)-4-(diethoxyphosphorylmethylidene)-2,3-dimethyloctan-3-ol

(4E)-4-(diethoxyphosphorylmethylidene)-2,3-dimethyloctan-3-ol (PubChem CID 11347315) has the molecular formula C15H31O4P and a molecular weight of 306.38 g/mol. Its IUPAC name is (4E)-4-(diethoxyphosphorylmethylidene)-2,3-dimethyloctan-3-ol.

Molecular Properties

Compound Name(4E)-4-(diethoxyphosphorylmethylidene)-2,3-dimethyloctan-3-ol
PubChem CID11347315
Molecular FormulaC15H31O4P
Molecular Weight306.38 g/mol
Exact Mass306.20
IUPAC Name(4E)-4-(diethoxyphosphorylmethylidene)-2,3-dimethyloctan-3-ol
SMILESCCCC/C(=C\P(=O)(OCC)OCC)C(C)(O)C(C)C
InChIInChI=1S/C15H31O4P/c1-7-10-11-14(15(6,16)13(4)5)12-20(17,18-8-2)19-9-3/h12-13,16H,7-11H2,1-6H3/b14-12+
InChIKeyLKMMHLHJSWQHJX-WYMLVPIESA-N
XLogP4.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(diethoxyphosphorylmethylidene)-2,3-dimethyloctan-3-ol?
The IUPAC name of (4E)-4-(diethoxyphosphorylmethylidene)-2,3-dimethyloctan-3-ol (CID 11347315) is (4E)-4-(diethoxyphosphorylmethylidene)-2,3-dimethyloctan-3-ol.
What is the SMILES notation for (4E)-4-(diethoxyphosphorylmethylidene)-2,3-dimethyloctan-3-ol?
The canonical SMILES for (4E)-4-(diethoxyphosphorylmethylidene)-2,3-dimethyloctan-3-ol is CCCC/C(=C\P(=O)(OCC)OCC)C(C)(O)C(C)C.
What is the InChIKey of (4E)-4-(diethoxyphosphorylmethylidene)-2,3-dimethyloctan-3-ol?
The InChIKey is LKMMHLHJSWQHJX-WYMLVPIESA-N. The full InChI is InChI=1S/C15H31O4P/c1-7-10-11-14(15(6,16)13(4)5)12-20(17,18-8-2)19-9-3/h12-13,16H,7-11H2,1-6H3/b14-12+.
What are the key properties of (4E)-4-(diethoxyphosphorylmethylidene)-2,3-dimethyloctan-3-ol?
(4E)-4-(diethoxyphosphorylmethylidene)-2,3-dimethyloctan-3-ol has a molecular weight of 306.38 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(diethoxyphosphorylmethylidene)-2,3-dimethyloctan-3-ol is sourced from PubChem (CID 11347315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).