(4E)-4-diethoxyphosphoryl-3-methoxy-2-methylhexa-2,4-diene

C12H23O4P — CID 12890474

IUPAC(4E)-4-diethoxyphosphoryl-3-methoxy-2-methylhexa-2,4-diene
SMILESC/C=C(\C(OC)=C(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C12H23O4P/c1-7-11(12(14-6)10(4)5)17(13,15-8-2)16-9-3/h7H,8-9H2,1-6H3/b11-7+
InChIKeyMYABJHYTZGEGBZ-YRNVUSSQSA-N
MW262.29 g/mol
LogP4.10
Rot. Bonds7

About (4E)-4-diethoxyphosphoryl-3-methoxy-2-methylhexa-2,4-diene

(4E)-4-diethoxyphosphoryl-3-methoxy-2-methylhexa-2,4-diene (PubChem CID 12890474) has the molecular formula C12H23O4P and a molecular weight of 262.29 g/mol. Its IUPAC name is (4E)-4-diethoxyphosphoryl-3-methoxy-2-methylhexa-2,4-diene.

Molecular Properties

Compound Name(4E)-4-diethoxyphosphoryl-3-methoxy-2-methylhexa-2,4-diene
PubChem CID12890474
Molecular FormulaC12H23O4P
Molecular Weight262.29 g/mol
Exact Mass262.13
IUPAC Name(4E)-4-diethoxyphosphoryl-3-methoxy-2-methylhexa-2,4-diene
SMILESC/C=C(\C(OC)=C(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C12H23O4P/c1-7-11(12(14-6)10(4)5)17(13,15-8-2)16-9-3/h7H,8-9H2,1-6H3/b11-7+
InChIKeyMYABJHYTZGEGBZ-YRNVUSSQSA-N
XLogP4.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(Z)-3-diethoxyphosphoryl-4-hydroxybut-3-en-2-one
CID 134922864
(Z)-1-chloro-1-diethoxyphosphorylprop-1-ene
CID 10798622
(Z)-1-cyclohexyl-2-diethoxyphosphorylbut-2-en-1-one
CID 100967866
bis(diethoxyphosphoryl)methanimine
CID 87803281
(3E)-3-diethoxyphosphoryl-4-methylhexa-1,3-diene
CID 134988838
(E)-1,2-bis(diethoxyphosphoryl)prop-1-ene
CID 14294563
(E)-4-diethoxyphosphorylpent-3-en-2-one
CID 12505979
ethyl dihydrogen phosphate;N-methylmethanamine
CID 88518083
(E)-1,2-bis(diethoxyphosphoryl)-1,2-difluoroethene
CID 14115301
2,3-bis(diethoxyphosphoryl)buta-1,3-diene
CID 23364349
(Z)-3-diethoxyphosphorylhept-2-ene
CID 101401796
azane;bis(ethyl dihydrogen phosphate)
CID 174611775

Frequently Asked Questions

What is the IUPAC name of (4E)-4-diethoxyphosphoryl-3-methoxy-2-methylhexa-2,4-diene?
The IUPAC name of (4E)-4-diethoxyphosphoryl-3-methoxy-2-methylhexa-2,4-diene (CID 12890474) is (4E)-4-diethoxyphosphoryl-3-methoxy-2-methylhexa-2,4-diene.
What is the SMILES notation for (4E)-4-diethoxyphosphoryl-3-methoxy-2-methylhexa-2,4-diene?
The canonical SMILES for (4E)-4-diethoxyphosphoryl-3-methoxy-2-methylhexa-2,4-diene is C/C=C(\C(OC)=C(C)C)P(=O)(OCC)OCC.
What is the InChIKey of (4E)-4-diethoxyphosphoryl-3-methoxy-2-methylhexa-2,4-diene?
The InChIKey is MYABJHYTZGEGBZ-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H23O4P/c1-7-11(12(14-6)10(4)5)17(13,15-8-2)16-9-3/h7H,8-9H2,1-6H3/b11-7+.
What are the key properties of (4E)-4-diethoxyphosphoryl-3-methoxy-2-methylhexa-2,4-diene?
(4E)-4-diethoxyphosphoryl-3-methoxy-2-methylhexa-2,4-diene has a molecular weight of 262.29 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-diethoxyphosphoryl-3-methoxy-2-methylhexa-2,4-diene is sourced from PubChem (CID 12890474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).