(1E)-1-diethoxyphosphoryl-6-methylhepta-1,5-diene

C12H23O3P — CID 11447967

IUPAC(1E)-1-diethoxyphosphoryl-6-methylhepta-1,5-diene
SMILESCCOP(=O)(/C=C/CCC=C(C)C)OCC
InChIInChI=1S/C12H23O3P/c1-5-14-16(13,15-6-2)11-9-7-8-10-12(3)4/h9-11H,5-8H2,1-4H3/b11-9+
InChIKeyRMQCQJOWWUURBS-PKNBQFBNSA-N
MW246.29 g/mol
LogP4.51
Rot. Bonds8

About (1E)-1-diethoxyphosphoryl-6-methylhepta-1,5-diene

(1E)-1-diethoxyphosphoryl-6-methylhepta-1,5-diene (PubChem CID 11447967) has the molecular formula C12H23O3P and a molecular weight of 246.29 g/mol. Its IUPAC name is (1E)-1-diethoxyphosphoryl-6-methylhepta-1,5-diene.

Molecular Properties

Compound Name(1E)-1-diethoxyphosphoryl-6-methylhepta-1,5-diene
PubChem CID11447967
Molecular FormulaC12H23O3P
Molecular Weight246.29 g/mol
Exact Mass246.14
IUPAC Name(1E)-1-diethoxyphosphoryl-6-methylhepta-1,5-diene
SMILESCCOP(=O)(/C=C/CCC=C(C)C)OCC
InChIInChI=1S/C12H23O3P/c1-5-14-16(13,15-6-2)11-9-7-8-10-12(3)4/h9-11H,5-8H2,1-4H3/b11-9+
InChIKeyRMQCQJOWWUURBS-PKNBQFBNSA-N
XLogP4.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-diethoxyphosphoryl-6-methylhepta-1,5-diene?
The IUPAC name of (1E)-1-diethoxyphosphoryl-6-methylhepta-1,5-diene (CID 11447967) is (1E)-1-diethoxyphosphoryl-6-methylhepta-1,5-diene.
What is the SMILES notation for (1E)-1-diethoxyphosphoryl-6-methylhepta-1,5-diene?
The canonical SMILES for (1E)-1-diethoxyphosphoryl-6-methylhepta-1,5-diene is CCOP(=O)(/C=C/CCC=C(C)C)OCC.
What is the InChIKey of (1E)-1-diethoxyphosphoryl-6-methylhepta-1,5-diene?
The InChIKey is RMQCQJOWWUURBS-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H23O3P/c1-5-14-16(13,15-6-2)11-9-7-8-10-12(3)4/h9-11H,5-8H2,1-4H3/b11-9+.
What are the key properties of (1E)-1-diethoxyphosphoryl-6-methylhepta-1,5-diene?
(1E)-1-diethoxyphosphoryl-6-methylhepta-1,5-diene has a molecular weight of 246.29 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-diethoxyphosphoryl-6-methylhepta-1,5-diene is sourced from PubChem (CID 11447967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).