1-diethoxyphosphoryl-5,9-dimethyldeca-2,4,8-triene

C16H29O3P — CID 88785439

IUPAC1-diethoxyphosphoryl-5,9-dimethyldeca-2,4,8-triene
SMILESCCOP(=O)(CC=CC=C(C)CCC=C(C)C)OCC
InChIInChI=1S/C16H29O3P/c1-6-18-20(17,19-7-2)14-9-8-12-16(5)13-10-11-15(3)4/h8-9,11-12H,6-7,10,13-14H2,1-5H3
InChIKeyCTPQYJNGDNHHGK-UHFFFAOYSA-N
MW300.38 g/mol
LogP5.50
Rot. Bonds10

About 1-diethoxyphosphoryl-5,9-dimethyldeca-2,4,8-triene

1-diethoxyphosphoryl-5,9-dimethyldeca-2,4,8-triene (PubChem CID 88785439) has the molecular formula C16H29O3P and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-5,9-dimethyldeca-2,4,8-triene.

Molecular Properties

Compound Name1-diethoxyphosphoryl-5,9-dimethyldeca-2,4,8-triene
PubChem CID88785439
Molecular FormulaC16H29O3P
Molecular Weight300.38 g/mol
Exact Mass300.19
IUPAC Name1-diethoxyphosphoryl-5,9-dimethyldeca-2,4,8-triene
SMILESCCOP(=O)(CC=CC=C(C)CCC=C(C)C)OCC
InChIInChI=1S/C16H29O3P/c1-6-18-20(17,19-7-2)14-9-8-12-16(5)13-10-11-15(3)4/h8-9,11-12H,6-7,10,13-14H2,1-5H3
InChIKeyCTPQYJNGDNHHGK-UHFFFAOYSA-N
XLogP5.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.38
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-5,9-dimethyldeca-2,4,8-triene?
The IUPAC name of 1-diethoxyphosphoryl-5,9-dimethyldeca-2,4,8-triene (CID 88785439) is 1-diethoxyphosphoryl-5,9-dimethyldeca-2,4,8-triene.
What is the SMILES notation for 1-diethoxyphosphoryl-5,9-dimethyldeca-2,4,8-triene?
The canonical SMILES for 1-diethoxyphosphoryl-5,9-dimethyldeca-2,4,8-triene is CCOP(=O)(CC=CC=C(C)CCC=C(C)C)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-5,9-dimethyldeca-2,4,8-triene?
The InChIKey is CTPQYJNGDNHHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29O3P/c1-6-18-20(17,19-7-2)14-9-8-12-16(5)13-10-11-15(3)4/h8-9,11-12H,6-7,10,13-14H2,1-5H3.
What are the key properties of 1-diethoxyphosphoryl-5,9-dimethyldeca-2,4,8-triene?
1-diethoxyphosphoryl-5,9-dimethyldeca-2,4,8-triene has a molecular weight of 300.38 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-5,9-dimethyldeca-2,4,8-triene is sourced from PubChem (CID 88785439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).