(2E,4E)-1-diethoxyphosphorylhexa-2,4-diene

C10H19O3P — CID 11816810

IUPAC(2E,4E)-1-diethoxyphosphorylhexa-2,4-diene
SMILESC/C=C/C=C/CP(=O)(OCC)OCC
InChIInChI=1S/C10H19O3P/c1-4-7-8-9-10-14(11,12-5-2)13-6-3/h4,7-9H,5-6,10H2,1-3H3/b7-4+,9-8+
InChIKeyUMWFCMSNFXCJSY-NUXDXBQRSA-N
MW218.23 g/mol
LogP3.38
Rot. Bonds7

About (2E,4E)-1-diethoxyphosphorylhexa-2,4-diene

(2E,4E)-1-diethoxyphosphorylhexa-2,4-diene (PubChem CID 11816810) has the molecular formula C10H19O3P and a molecular weight of 218.23 g/mol. Its IUPAC name is (2E,4E)-1-diethoxyphosphorylhexa-2,4-diene.

Molecular Properties

Compound Name(2E,4E)-1-diethoxyphosphorylhexa-2,4-diene
PubChem CID11816810
Molecular FormulaC10H19O3P
Molecular Weight218.23 g/mol
Exact Mass218.11
IUPAC Name(2E,4E)-1-diethoxyphosphorylhexa-2,4-diene
SMILESC/C=C/C=C/CP(=O)(OCC)OCC
InChIInChI=1S/C10H19O3P/c1-4-7-8-9-10-14(11,12-5-2)13-6-3/h4,7-9H,5-6,10H2,1-3H3/b7-4+,9-8+
InChIKeyUMWFCMSNFXCJSY-NUXDXBQRSA-N
XLogP3.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 53.38
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

Phosphinic acid, diallyl-, propyl ester
CID 120311
Phosphinic acid, diallyl-, ethyl ester
CID 120374
Diethyl allylphosphonate
CID 573014
Diethyl 2-butenylphosphonate, predominantly trans
CID 10943314
Phosphonic acid, allyl-, dibutyl ester
CID 199692
Phosphonic acid, propyl-, diallyl ester
CID 3056462
Diethyl 3-butenylphosphonate
CID 10997850
1,4-Bis(diethoxy-phosphinyl)-2-butene
CID 280285
Diethyl (1E)-prop-1-en-1-ylphosphonate
CID 5702572
[(2E,4E)-4-Methyl-2,4-hexadienyl]phosphonic acid diethyl ester
CID 10966369
Diethyl (3-methylbut-2-en-1-yl)phosphonate
CID 11106521
Diethyl buta-1,3-dien-2-ylphosphonate
CID 12482372

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-diethoxyphosphorylhexa-2,4-diene?
The IUPAC name of (2E,4E)-1-diethoxyphosphorylhexa-2,4-diene (CID 11816810) is (2E,4E)-1-diethoxyphosphorylhexa-2,4-diene.
What is the SMILES notation for (2E,4E)-1-diethoxyphosphorylhexa-2,4-diene?
The canonical SMILES for (2E,4E)-1-diethoxyphosphorylhexa-2,4-diene is C/C=C/C=C/CP(=O)(OCC)OCC.
What is the InChIKey of (2E,4E)-1-diethoxyphosphorylhexa-2,4-diene?
The InChIKey is UMWFCMSNFXCJSY-NUXDXBQRSA-N. The full InChI is InChI=1S/C10H19O3P/c1-4-7-8-9-10-14(11,12-5-2)13-6-3/h4,7-9H,5-6,10H2,1-3H3/b7-4+,9-8+.
What are the key properties of (2E,4E)-1-diethoxyphosphorylhexa-2,4-diene?
(2E,4E)-1-diethoxyphosphorylhexa-2,4-diene has a molecular weight of 218.23 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-diethoxyphosphorylhexa-2,4-diene is sourced from PubChem (CID 11816810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).