(E)-2-diethoxyphosphoryl-1-hexoxyethenol

C12H25O5P — CID 46944644

IUPAC(E)-2-diethoxyphosphoryl-1-hexoxyethenol
SMILESCCCCCCO/C(O)=C/P(=O)(OCC)OCC
InChIInChI=1S/C12H25O5P/c1-4-7-8-9-10-15-12(13)11-18(14,16-5-2)17-6-3/h11,13H,4-10H2,1-3H3/b12-11+
InChIKeyLPKYEIFPKOTLNA-VAWYXSNFSA-N
MW280.30 g/mol
LogP4.21
Rot. Bonds11

About (E)-2-diethoxyphosphoryl-1-hexoxyethenol

(E)-2-diethoxyphosphoryl-1-hexoxyethenol (PubChem CID 46944644) has the molecular formula C12H25O5P and a molecular weight of 280.30 g/mol. Its IUPAC name is (E)-2-diethoxyphosphoryl-1-hexoxyethenol.

Molecular Properties

Compound Name(E)-2-diethoxyphosphoryl-1-hexoxyethenol
PubChem CID46944644
Molecular FormulaC12H25O5P
Molecular Weight280.30 g/mol
Exact Mass280.14
IUPAC Name(E)-2-diethoxyphosphoryl-1-hexoxyethenol
SMILESCCCCCCO/C(O)=C/P(=O)(OCC)OCC
InChIInChI=1S/C12H25O5P/c1-4-7-8-9-10-15-12(13)11-18(14,16-5-2)17-6-3/h11,13H,4-10H2,1-3H3/b12-11+
InChIKeyLPKYEIFPKOTLNA-VAWYXSNFSA-N
XLogP4.21
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-diethoxyphosphoryl-1-hexoxyethenol?
The IUPAC name of (E)-2-diethoxyphosphoryl-1-hexoxyethenol (CID 46944644) is (E)-2-diethoxyphosphoryl-1-hexoxyethenol.
What is the SMILES notation for (E)-2-diethoxyphosphoryl-1-hexoxyethenol?
The canonical SMILES for (E)-2-diethoxyphosphoryl-1-hexoxyethenol is CCCCCCO/C(O)=C/P(=O)(OCC)OCC.
What is the InChIKey of (E)-2-diethoxyphosphoryl-1-hexoxyethenol?
The InChIKey is LPKYEIFPKOTLNA-VAWYXSNFSA-N. The full InChI is InChI=1S/C12H25O5P/c1-4-7-8-9-10-15-12(13)11-18(14,16-5-2)17-6-3/h11,13H,4-10H2,1-3H3/b12-11+.
What are the key properties of (E)-2-diethoxyphosphoryl-1-hexoxyethenol?
(E)-2-diethoxyphosphoryl-1-hexoxyethenol has a molecular weight of 280.30 g/mol, XLogP of 4.21, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-diethoxyphosphoryl-1-hexoxyethenol is sourced from PubChem (CID 46944644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).