(E,1S)-1-diethoxyphosphoryl-3-phenylprop-2-en-1-ol

C13H19O4P — CID 12543687

IUPAC(E,1S)-1-diethoxyphosphoryl-3-phenylprop-2-en-1-ol
SMILESCCOP(=O)(OCC)[C@H](O)/C=C/c1ccccc1
InChIInChI=1S/C13H19O4P/c1-3-16-18(15,17-4-2)13(14)11-10-12-8-6-5-7-9-12/h5-11,13-14H,3-4H2,1-2H3/b11-10+/t13-/m0/s1
InChIKeyVDTIGZIBQSKVCQ-NHAQELONSA-N
MW270.26 g/mol
LogP3.28
Rot. Bonds7

About (E,1S)-1-diethoxyphosphoryl-3-phenylprop-2-en-1-ol

(E,1S)-1-diethoxyphosphoryl-3-phenylprop-2-en-1-ol (PubChem CID 12543687) has the molecular formula C13H19O4P and a molecular weight of 270.26 g/mol. Its IUPAC name is (E,1S)-1-diethoxyphosphoryl-3-phenylprop-2-en-1-ol.

Molecular Properties

Compound Name(E,1S)-1-diethoxyphosphoryl-3-phenylprop-2-en-1-ol
PubChem CID12543687
Molecular FormulaC13H19O4P
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name(E,1S)-1-diethoxyphosphoryl-3-phenylprop-2-en-1-ol
SMILESCCOP(=O)(OCC)[C@H](O)/C=C/c1ccccc1
InChIInChI=1S/C13H19O4P/c1-3-16-18(15,17-4-2)13(14)11-10-12-8-6-5-7-9-12/h5-11,13-14H,3-4H2,1-2H3/b11-10+/t13-/m0/s1
InChIKeyVDTIGZIBQSKVCQ-NHAQELONSA-N
XLogP3.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-diethoxyphosphoryl-3-phenylprop-2-en-1-ol
CID 71366492
(E)-1-bis(phenylmethoxy)phosphoryl-3-phenylprop-2-en-1-ol
CID 5470783
[(E)-1-diethoxyphosphoryl-3-phenylprop-2-enyl]-trimethylsilane
CID 10568157
ethyl (E,2R,3S)-2-diethoxyphosphoryl-3-methyl-5-phenylpent-4-enoate
CID 101469617
ethyl (E,2S)-2-diethoxyphosphoryl-5-phenylpent-4-enoate
CID 129408619
[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]phosphonic acid
CID 11106709
4-[(E)-1-diethoxyphosphoryl-3-phenylprop-2-enyl]morpholine
CID 11198557
ethyl (E)-2-diethoxyphosphoryl-3-oxo-5-phenylpent-4-enoate
CID 10713093
ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
methyl (E)-2-diethoxyphosphoryloxy-4-phenylbut-3-enoate
CID 177460867
(1-cyano-3-phenylprop-2-enyl) diethyl phosphate
CID 71420190
(E)-2-[benzyl-[diethoxyphosphoryl(phenyl)methyl]amino]-4-phenylbut-3-enoic acid
CID 46180209

Frequently Asked Questions

What is the IUPAC name of (E,1S)-1-diethoxyphosphoryl-3-phenylprop-2-en-1-ol?
The IUPAC name of (E,1S)-1-diethoxyphosphoryl-3-phenylprop-2-en-1-ol (CID 12543687) is (E,1S)-1-diethoxyphosphoryl-3-phenylprop-2-en-1-ol.
What is the SMILES notation for (E,1S)-1-diethoxyphosphoryl-3-phenylprop-2-en-1-ol?
The canonical SMILES for (E,1S)-1-diethoxyphosphoryl-3-phenylprop-2-en-1-ol is CCOP(=O)(OCC)[C@H](O)/C=C/c1ccccc1.
What is the InChIKey of (E,1S)-1-diethoxyphosphoryl-3-phenylprop-2-en-1-ol?
The InChIKey is VDTIGZIBQSKVCQ-NHAQELONSA-N. The full InChI is InChI=1S/C13H19O4P/c1-3-16-18(15,17-4-2)13(14)11-10-12-8-6-5-7-9-12/h5-11,13-14H,3-4H2,1-2H3/b11-10+/t13-/m0/s1.
What are the key properties of (E,1S)-1-diethoxyphosphoryl-3-phenylprop-2-en-1-ol?
(E,1S)-1-diethoxyphosphoryl-3-phenylprop-2-en-1-ol has a molecular weight of 270.26 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S)-1-diethoxyphosphoryl-3-phenylprop-2-en-1-ol is sourced from PubChem (CID 12543687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).