2-[(E)-4-diethoxyphosphorylbut-3-en-2-yl]-1,3,5-trimethylbenzene

C17H27O3P — CID 71606180

IUPAC2-[(E)-4-diethoxyphosphorylbut-3-en-2-yl]-1,3,5-trimethylbenzene
SMILESCCOP(=O)(/C=C/C(C)c1c(C)cc(C)cc1C)OCC
InChIInChI=1S/C17H27O3P/c1-7-19-21(18,20-8-2)10-9-14(4)17-15(5)11-13(3)12-16(17)6/h9-12,14H,7-8H2,1-6H3/b10-9+
InChIKeyDUTRBBRMAAIORG-MDZDMXLPSA-N
MW310.37 g/mol
LogP5.50
Rot. Bonds7

About 2-[(E)-4-diethoxyphosphorylbut-3-en-2-yl]-1,3,5-trimethylbenzene

2-[(E)-4-diethoxyphosphorylbut-3-en-2-yl]-1,3,5-trimethylbenzene (PubChem CID 71606180) has the molecular formula C17H27O3P and a molecular weight of 310.37 g/mol. Its IUPAC name is 2-[(E)-4-diethoxyphosphorylbut-3-en-2-yl]-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-[(E)-4-diethoxyphosphorylbut-3-en-2-yl]-1,3,5-trimethylbenzene
PubChem CID71606180
Molecular FormulaC17H27O3P
Molecular Weight310.37 g/mol
Exact Mass310.17
IUPAC Name2-[(E)-4-diethoxyphosphorylbut-3-en-2-yl]-1,3,5-trimethylbenzene
SMILESCCOP(=O)(/C=C/C(C)c1c(C)cc(C)cc1C)OCC
InChIInChI=1S/C17H27O3P/c1-7-19-21(18,20-8-2)10-9-14(4)17-15(5)11-13(3)12-16(17)6/h9-12,14H,7-8H2,1-6H3/b10-9+
InChIKeyDUTRBBRMAAIORG-MDZDMXLPSA-N
XLogP5.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.37
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-diethoxyphosphoryl-3-methylbut-1-ene
CID 71407469
CID 134857162
CID 134857162
2-(diethoxyphosphorylmethyl)-1,3,5-trimethylbenzene
CID 10400928
N-[(E)-4-diethoxyphosphorylbut-3-en-2-yl]acetamide
CID 15270678
ethyl 2,2-bis(2,4,6-trimethylphenyl)acetate
CID 134847476
1-diethoxyphosphoryl-3,7-dimethylocta-1,6-diene
CID 123175625
3,5-dimethyl-2-[(E)-pent-3-en-2-yl]phenol
CID 131240979
lithium ethyl 3-[(1R)-1-(2,4,6-trimethylphenyl)ethoxy]prop-2-enoate
CID 134973705
(E)-1-diethoxyphosphoryl-5-phenylpent-1-en-3-amine
CID 20683659
1-[4-diethoxyphosphoryl-2-(hydroxymethyl)but-3-enyl]-5-methylpyrimidine-2,4-dione
CID 173363380
(E)-3-diethoxyphosphoryl-1-phenylprop-2-en-1-one
CID 11850559
ethyl (E)-4-diethoxyphosphoryl-2-(4-methylphenyl)iminobut-3-enoate
CID 139267234

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-diethoxyphosphorylbut-3-en-2-yl]-1,3,5-trimethylbenzene?
The IUPAC name of 2-[(E)-4-diethoxyphosphorylbut-3-en-2-yl]-1,3,5-trimethylbenzene (CID 71606180) is 2-[(E)-4-diethoxyphosphorylbut-3-en-2-yl]-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-[(E)-4-diethoxyphosphorylbut-3-en-2-yl]-1,3,5-trimethylbenzene?
The canonical SMILES for 2-[(E)-4-diethoxyphosphorylbut-3-en-2-yl]-1,3,5-trimethylbenzene is CCOP(=O)(/C=C/C(C)c1c(C)cc(C)cc1C)OCC.
What is the InChIKey of 2-[(E)-4-diethoxyphosphorylbut-3-en-2-yl]-1,3,5-trimethylbenzene?
The InChIKey is DUTRBBRMAAIORG-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H27O3P/c1-7-19-21(18,20-8-2)10-9-14(4)17-15(5)11-13(3)12-16(17)6/h9-12,14H,7-8H2,1-6H3/b10-9+.
What are the key properties of 2-[(E)-4-diethoxyphosphorylbut-3-en-2-yl]-1,3,5-trimethylbenzene?
2-[(E)-4-diethoxyphosphorylbut-3-en-2-yl]-1,3,5-trimethylbenzene has a molecular weight of 310.37 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-diethoxyphosphorylbut-3-en-2-yl]-1,3,5-trimethylbenzene is sourced from PubChem (CID 71606180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).