(3E)-3-diethoxyphosphoryl-4,5-dimethylhexa-1,3-diene

C12H23O3P — CID 134917811

IUPAC(3E)-3-diethoxyphosphoryl-4,5-dimethylhexa-1,3-diene
SMILESC=C/C(=C(/C)C(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C12H23O3P/c1-7-12(11(6)10(4)5)16(13,14-8-2)15-9-3/h7,10H,1,8-9H2,2-6H3/b12-11+
InChIKeyQELAEMXQZQLOGT-VAWYXSNFSA-N
MW246.29 g/mol
LogP4.37
Rot. Bonds7

About (3E)-3-diethoxyphosphoryl-4,5-dimethylhexa-1,3-diene

(3E)-3-diethoxyphosphoryl-4,5-dimethylhexa-1,3-diene (PubChem CID 134917811) has the molecular formula C12H23O3P and a molecular weight of 246.29 g/mol. Its IUPAC name is (3E)-3-diethoxyphosphoryl-4,5-dimethylhexa-1,3-diene.

Molecular Properties

Compound Name(3E)-3-diethoxyphosphoryl-4,5-dimethylhexa-1,3-diene
PubChem CID134917811
Molecular FormulaC12H23O3P
Molecular Weight246.29 g/mol
Exact Mass246.14
IUPAC Name(3E)-3-diethoxyphosphoryl-4,5-dimethylhexa-1,3-diene
SMILESC=C/C(=C(/C)C(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C12H23O3P/c1-7-12(11(6)10(4)5)16(13,14-8-2)15-9-3/h7,10H,1,8-9H2,2-6H3/b12-11+
InChIKeyQELAEMXQZQLOGT-VAWYXSNFSA-N
XLogP4.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 54.37
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
(1E,3E)-1-diethoxyphosphoryl-4,8-dimethylnona-1,3,7-triene
CID 11266150
3-Diethoxyphosphoryl-4-methylpenta-1,3-diene
CID 11106827
(E)-2-diethoxyphosphoryl-4-methylpent-2-ene
CID 13613004
(Z)-2-diethoxyphosphoryl-4-methylpent-2-ene
CID 13613005
(E)-2-diethoxyphosphoryl-5-methylhex-2-ene
CID 13613006
(E)-3-diethoxyphosphoryl-6-methylhept-3-ene
CID 13613018
(3E)-3-diethoxyphosphoryl-4-methylhexa-1,3-diene
CID 134988838
diethyl [(1E,3E)-4-methylhexa-1,3-dienyl] phosphate
CID 135056884
Vsdiiuoqzqoyha-raxleyemsa-
CID 10611218
1-(Diethoxyphosphorylmethyl)-2,3-dimethylbenzene-4-ide;rubidium(1+)
CID 57793013
2-[Ethoxy(methyl)phosphoryl]-1,5-dimethyl-6-methylidenecyclohexa-1,3-diene
CID 67134712

Frequently Asked Questions

What is the IUPAC name of (3E)-3-diethoxyphosphoryl-4,5-dimethylhexa-1,3-diene?
The IUPAC name of (3E)-3-diethoxyphosphoryl-4,5-dimethylhexa-1,3-diene (CID 134917811) is (3E)-3-diethoxyphosphoryl-4,5-dimethylhexa-1,3-diene.
What is the SMILES notation for (3E)-3-diethoxyphosphoryl-4,5-dimethylhexa-1,3-diene?
The canonical SMILES for (3E)-3-diethoxyphosphoryl-4,5-dimethylhexa-1,3-diene is C=C/C(=C(/C)C(C)C)P(=O)(OCC)OCC.
What is the InChIKey of (3E)-3-diethoxyphosphoryl-4,5-dimethylhexa-1,3-diene?
The InChIKey is QELAEMXQZQLOGT-VAWYXSNFSA-N. The full InChI is InChI=1S/C12H23O3P/c1-7-12(11(6)10(4)5)16(13,14-8-2)15-9-3/h7,10H,1,8-9H2,2-6H3/b12-11+.
What are the key properties of (3E)-3-diethoxyphosphoryl-4,5-dimethylhexa-1,3-diene?
(3E)-3-diethoxyphosphoryl-4,5-dimethylhexa-1,3-diene has a molecular weight of 246.29 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-diethoxyphosphoryl-4,5-dimethylhexa-1,3-diene is sourced from PubChem (CID 134917811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).