3,7-dimethylocta-1,6-dienyl diethyl phosphate

C14H27O4P — CID 54425473

IUPAC3,7-dimethylocta-1,6-dienyl diethyl phosphate
SMILESCCOP(=O)(OC=CC(C)CCC=C(C)C)OCC
InChIInChI=1S/C14H27O4P/c1-6-16-19(15,17-7-2)18-12-11-14(5)10-8-9-13(3)4/h9,11-12,14H,6-8,10H2,1-5H3
InChIKeyWDTUFKVPRFLOOB-UHFFFAOYSA-N
MW290.34 g/mol
LogP5.08
Rot. Bonds10

About 3,7-dimethylocta-1,6-dienyl diethyl phosphate

3,7-dimethylocta-1,6-dienyl diethyl phosphate (PubChem CID 54425473) has the molecular formula C14H27O4P and a molecular weight of 290.34 g/mol. Its IUPAC name is 3,7-dimethylocta-1,6-dienyl diethyl phosphate.

Molecular Properties

Compound Name3,7-dimethylocta-1,6-dienyl diethyl phosphate
PubChem CID54425473
Molecular FormulaC14H27O4P
Molecular Weight290.34 g/mol
Exact Mass290.16
IUPAC Name3,7-dimethylocta-1,6-dienyl diethyl phosphate
SMILESCCOP(=O)(OC=CC(C)CCC=C(C)C)OCC
InChIInChI=1S/C14H27O4P/c1-6-16-19(15,17-7-2)18-12-11-14(5)10-8-9-13(3)4/h9,11-12,14H,6-8,10H2,1-5H3
InChIKeyWDTUFKVPRFLOOB-UHFFFAOYSA-N
XLogP5.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.34
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 3,7-dimethylocta-1,6-dienyl diethyl phosphate?
The IUPAC name of 3,7-dimethylocta-1,6-dienyl diethyl phosphate (CID 54425473) is 3,7-dimethylocta-1,6-dienyl diethyl phosphate.
What is the SMILES notation for 3,7-dimethylocta-1,6-dienyl diethyl phosphate?
The canonical SMILES for 3,7-dimethylocta-1,6-dienyl diethyl phosphate is CCOP(=O)(OC=CC(C)CCC=C(C)C)OCC.
What is the InChIKey of 3,7-dimethylocta-1,6-dienyl diethyl phosphate?
The InChIKey is WDTUFKVPRFLOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27O4P/c1-6-16-19(15,17-7-2)18-12-11-14(5)10-8-9-13(3)4/h9,11-12,14H,6-8,10H2,1-5H3.
What are the key properties of 3,7-dimethylocta-1,6-dienyl diethyl phosphate?
3,7-dimethylocta-1,6-dienyl diethyl phosphate has a molecular weight of 290.34 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-1,6-dienyl diethyl phosphate is sourced from PubChem (CID 54425473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).