2,6-dimethylhept-5-enyl diethyl phosphate

C13H27O4P — CID 164683674

IUPAC2,6-dimethylhept-5-enyl diethyl phosphate
SMILESCCOP(=O)(OCC)OCC(C)CCC=C(C)C
InChIInChI=1S/C13H27O4P/c1-6-15-18(14,16-7-2)17-11-13(5)10-8-9-12(3)4/h9,13H,6-8,10-11H2,1-5H3
InChIKeyQYMUYVCHIAMXCL-UHFFFAOYSA-N
MW278.33 g/mol
LogP4.57
Rot. Bonds10

About 2,6-dimethylhept-5-enyl diethyl phosphate

2,6-dimethylhept-5-enyl diethyl phosphate (PubChem CID 164683674) has the molecular formula C13H27O4P and a molecular weight of 278.33 g/mol. Its IUPAC name is 2,6-dimethylhept-5-enyl diethyl phosphate.

Molecular Properties

Compound Name2,6-dimethylhept-5-enyl diethyl phosphate
PubChem CID164683674
Molecular FormulaC13H27O4P
Molecular Weight278.33 g/mol
Exact Mass278.16
IUPAC Name2,6-dimethylhept-5-enyl diethyl phosphate
SMILESCCOP(=O)(OCC)OCC(C)CCC=C(C)C
InChIInChI=1S/C13H27O4P/c1-6-15-18(14,16-7-2)17-11-13(5)10-8-9-12(3)4/h9,13H,6-8,10-11H2,1-5H3
InChIKeyQYMUYVCHIAMXCL-UHFFFAOYSA-N
XLogP4.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2,6-dimethylhept-5-enyl diethyl phosphate?
The IUPAC name of 2,6-dimethylhept-5-enyl diethyl phosphate (CID 164683674) is 2,6-dimethylhept-5-enyl diethyl phosphate.
What is the SMILES notation for 2,6-dimethylhept-5-enyl diethyl phosphate?
The canonical SMILES for 2,6-dimethylhept-5-enyl diethyl phosphate is CCOP(=O)(OCC)OCC(C)CCC=C(C)C.
What is the InChIKey of 2,6-dimethylhept-5-enyl diethyl phosphate?
The InChIKey is QYMUYVCHIAMXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27O4P/c1-6-15-18(14,16-7-2)17-11-13(5)10-8-9-12(3)4/h9,13H,6-8,10-11H2,1-5H3.
What are the key properties of 2,6-dimethylhept-5-enyl diethyl phosphate?
2,6-dimethylhept-5-enyl diethyl phosphate has a molecular weight of 278.33 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylhept-5-enyl diethyl phosphate is sourced from PubChem (CID 164683674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).