(1E,3Z)-4-diethoxyphosphoryl-1-ethoxybuta-1,3-diene-1,3-diol

C10H19O6P — CID 134871026

IUPAC(1E,3Z)-4-diethoxyphosphoryl-1-ethoxybuta-1,3-diene-1,3-diol
SMILESCCO/C(O)=C/C(O)=C/P(=O)(OCC)OCC
InChIInChI=1S/C10H19O6P/c1-4-14-10(12)7-9(11)8-17(13,15-5-2)16-6-3/h7-8,11-12H,4-6H2,1-3H3/b9-8-,10-7+
InChIKeySIRFXVLBOKEFDR-ABGYPUNPSA-N
MW266.23 g/mol
LogP3.09
Rot. Bonds8

About (1E,3Z)-4-diethoxyphosphoryl-1-ethoxybuta-1,3-diene-1,3-diol

(1E,3Z)-4-diethoxyphosphoryl-1-ethoxybuta-1,3-diene-1,3-diol (PubChem CID 134871026) has the molecular formula C10H19O6P and a molecular weight of 266.23 g/mol. Its IUPAC name is (1E,3Z)-4-diethoxyphosphoryl-1-ethoxybuta-1,3-diene-1,3-diol.

Molecular Properties

Compound Name(1E,3Z)-4-diethoxyphosphoryl-1-ethoxybuta-1,3-diene-1,3-diol
PubChem CID134871026
Molecular FormulaC10H19O6P
Molecular Weight266.23 g/mol
Exact Mass266.09
IUPAC Name(1E,3Z)-4-diethoxyphosphoryl-1-ethoxybuta-1,3-diene-1,3-diol
SMILESCCO/C(O)=C/C(O)=C/P(=O)(OCC)OCC
InChIInChI=1S/C10H19O6P/c1-4-14-10(12)7-9(11)8-17(13,15-5-2)16-6-3/h7-8,11-12H,4-6H2,1-3H3/b9-8-,10-7+
InChIKeySIRFXVLBOKEFDR-ABGYPUNPSA-N
XLogP3.09
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

2-diethoxyphosphoryl-1-ethoxyethenol
CID 15972171
3-diethoxyphosphoryl-2-methylprop-2-enoic acid
CID 71398288
(E)-2-diethoxyphosphoryl-1-hexoxyethenol
CID 46944644
ethyl (E)-2-cyano-3-diethoxyphosphorylprop-2-enoate
CID 5383980
(E)-1,2-bis(diethoxyphosphoryl)prop-1-ene
CID 14294563
1-chloro-2-diethoxyphosphoryl-1-methylsulfanylethene
CID 71394158
5-(diethoxyphosphorylmethylidene)nonane
CID 10660090
(Z)-3-diethoxyphosphoryl-2-(diethylamino)prop-2-enenitrile
CID 23419742
[(Z)-1-chloro-2-diethoxyphosphorylethenyl]benzene
CID 5357177
[(E)-1-chloro-2-diethoxyphosphorylethenyl]benzene
CID 92533089
(E)-1-diethoxyphosphoryl-2-methylhept-1-ene
CID 10753066
(Z)-4-ethoxy-4-hydroxybut-3-en-2-one;(E)-4-ethoxy-4-hydroxybut-3-en-2-one;bis(propan-2-ol);titanium
CID 137156391

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-4-diethoxyphosphoryl-1-ethoxybuta-1,3-diene-1,3-diol?
The IUPAC name of (1E,3Z)-4-diethoxyphosphoryl-1-ethoxybuta-1,3-diene-1,3-diol (CID 134871026) is (1E,3Z)-4-diethoxyphosphoryl-1-ethoxybuta-1,3-diene-1,3-diol.
What is the SMILES notation for (1E,3Z)-4-diethoxyphosphoryl-1-ethoxybuta-1,3-diene-1,3-diol?
The canonical SMILES for (1E,3Z)-4-diethoxyphosphoryl-1-ethoxybuta-1,3-diene-1,3-diol is CCO/C(O)=C/C(O)=C/P(=O)(OCC)OCC.
What is the InChIKey of (1E,3Z)-4-diethoxyphosphoryl-1-ethoxybuta-1,3-diene-1,3-diol?
The InChIKey is SIRFXVLBOKEFDR-ABGYPUNPSA-N. The full InChI is InChI=1S/C10H19O6P/c1-4-14-10(12)7-9(11)8-17(13,15-5-2)16-6-3/h7-8,11-12H,4-6H2,1-3H3/b9-8-,10-7+.
What are the key properties of (1E,3Z)-4-diethoxyphosphoryl-1-ethoxybuta-1,3-diene-1,3-diol?
(1E,3Z)-4-diethoxyphosphoryl-1-ethoxybuta-1,3-diene-1,3-diol has a molecular weight of 266.23 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-4-diethoxyphosphoryl-1-ethoxybuta-1,3-diene-1,3-diol is sourced from PubChem (CID 134871026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).