(3E)-3-[[ethoxy(methyl)phosphoryl]oxymethyl]hexa-1,3,5-triene

C10H17O3P — CID 145111816

IUPAC(3E)-3-[[ethoxy(methyl)phosphoryl]oxymethyl]hexa-1,3,5-triene
SMILESC=C/C=C(\C=C)COP(C)(=O)OCC
InChIInChI=1S/C10H17O3P/c1-5-8-10(6-2)9-13-14(4,11)12-7-3/h5-6,8H,1-2,7,9H2,3-4H3/b10-8+
InChIKeyWLVPEELOBLLGLG-CSKARUKUSA-N
MW216.22 g/mol
LogP3.16
Rot. Bonds7

About (3E)-3-[[ethoxy(methyl)phosphoryl]oxymethyl]hexa-1,3,5-triene

(3E)-3-[[ethoxy(methyl)phosphoryl]oxymethyl]hexa-1,3,5-triene (PubChem CID 145111816) has the molecular formula C10H17O3P and a molecular weight of 216.22 g/mol. Its IUPAC name is (3E)-3-[[ethoxy(methyl)phosphoryl]oxymethyl]hexa-1,3,5-triene.

Molecular Properties

Compound Name(3E)-3-[[ethoxy(methyl)phosphoryl]oxymethyl]hexa-1,3,5-triene
PubChem CID145111816
Molecular FormulaC10H17O3P
Molecular Weight216.22 g/mol
Exact Mass216.09
IUPAC Name(3E)-3-[[ethoxy(methyl)phosphoryl]oxymethyl]hexa-1,3,5-triene
SMILESC=C/C=C(\C=C)COP(C)(=O)OCC
InChIInChI=1S/C10H17O3P/c1-5-8-10(6-2)9-13-14(4,11)12-7-3/h5-6,8H,1-2,7,9H2,3-4H3/b10-8+
InChIKeyWLVPEELOBLLGLG-CSKARUKUSA-N
XLogP3.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2E,4E)-4-Methyl-2,4-hexadienyl]phosphonic acid diethyl ester
CID 10966369
3-Diethoxyphosphoryl-4-methylpenta-1,3-diene
CID 11106827
2-but-3-enoxy-3-ethenyl-5H-1,2lambda5-oxaphosphole 2-oxide
CID 15535668
(3E)-3-diethoxyphosphoryl-4-methylhexa-1,3-diene
CID 134988838
(1E)-1-diethoxyphosphoryl-4-methylpenta-1,3-diene
CID 11333434
(1E)-1-diethoxyphosphoryl-2-methylbuta-1,3-diene
CID 12860731
Diethyl 3-methylpenta-1,3-dien-2-yl phosphate
CID 53813687
Diethyl (2-methylbuta-1,3-dien-1-yl)phosphonate
CID 71402266
1-Diethoxyphosphoryl-4-methylpenta-1,3-diene
CID 72805450
1-Diethoxyphosphoryl-4-methylhexa-2,4-diene
CID 85349066
2-(Diethoxyphosphorylmethyl)buta-1,3-diene
CID 101364713
2-Methylbuta-1,3-diene;3-methylbut-2-enyl phosphono hydrogen phosphate
CID 118252616

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[ethoxy(methyl)phosphoryl]oxymethyl]hexa-1,3,5-triene?
The IUPAC name of (3E)-3-[[ethoxy(methyl)phosphoryl]oxymethyl]hexa-1,3,5-triene (CID 145111816) is (3E)-3-[[ethoxy(methyl)phosphoryl]oxymethyl]hexa-1,3,5-triene.
What is the SMILES notation for (3E)-3-[[ethoxy(methyl)phosphoryl]oxymethyl]hexa-1,3,5-triene?
The canonical SMILES for (3E)-3-[[ethoxy(methyl)phosphoryl]oxymethyl]hexa-1,3,5-triene is C=C/C=C(\C=C)COP(C)(=O)OCC.
What is the InChIKey of (3E)-3-[[ethoxy(methyl)phosphoryl]oxymethyl]hexa-1,3,5-triene?
The InChIKey is WLVPEELOBLLGLG-CSKARUKUSA-N. The full InChI is InChI=1S/C10H17O3P/c1-5-8-10(6-2)9-13-14(4,11)12-7-3/h5-6,8H,1-2,7,9H2,3-4H3/b10-8+.
What are the key properties of (3E)-3-[[ethoxy(methyl)phosphoryl]oxymethyl]hexa-1,3,5-triene?
(3E)-3-[[ethoxy(methyl)phosphoryl]oxymethyl]hexa-1,3,5-triene has a molecular weight of 216.22 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[ethoxy(methyl)phosphoryl]oxymethyl]hexa-1,3,5-triene is sourced from PubChem (CID 145111816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).