(E)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol

C12H17O4P — CID 174415427

IUPAC(E)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol
SMILESCOP(=O)(OC)C(O)/C=C(\C)c1ccccc1
InChIInChI=1S/C12H17O4P/c1-10(11-7-5-4-6-8-11)9-12(13)17(14,15-2)16-3/h4-9,12-13H,1-3H3/b10-9+
InChIKeyCCQZGUUHNCQFMD-MDZDMXLPSA-N
MW256.24 g/mol
LogP2.89
Rot. Bonds5

About (E)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol

(E)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol (PubChem CID 174415427) has the molecular formula C12H17O4P and a molecular weight of 256.24 g/mol. Its IUPAC name is (E)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol.

Molecular Properties

Compound Name(E)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol
PubChem CID174415427
Molecular FormulaC12H17O4P
Molecular Weight256.24 g/mol
Exact Mass256.09
IUPAC Name(E)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol
SMILESCOP(=O)(OC)C(O)/C=C(\C)c1ccccc1
InChIInChI=1S/C12H17O4P/c1-10(11-7-5-4-6-8-11)9-12(13)17(14,15-2)16-3/h4-9,12-13H,1-3H3/b10-9+
InChIKeyCCQZGUUHNCQFMD-MDZDMXLPSA-N
XLogP2.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 52.89
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 (E)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol?
The IUPAC name of (E)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol (CID 174415427) is (E)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol.
What is the SMILES notation for (E)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol?
The canonical SMILES for (E)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol is COP(=O)(OC)C(O)/C=C(\C)c1ccccc1.
What is the InChIKey of (E)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol?
The InChIKey is CCQZGUUHNCQFMD-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H17O4P/c1-10(11-7-5-4-6-8-11)9-12(13)17(14,15-2)16-3/h4-9,12-13H,1-3H3/b10-9+.
What are the key properties of (E)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol?
(E)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol has a molecular weight of 256.24 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol is sourced from PubChem (CID 174415427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).