[(E)-2,6-dimethylhept-4-en-3-yl] diethyl phosphate

C13H27O4P — CID 11076762

IUPAC[(E)-2,6-dimethylhept-4-en-3-yl] diethyl phosphate
SMILESCCOP(=O)(OCC)OC(/C=C/C(C)C)C(C)C
InChIInChI=1S/C13H27O4P/c1-7-15-18(14,16-8-2)17-13(12(5)6)10-9-11(3)4/h9-13H,7-8H2,1-6H3/b10-9+
InChIKeyGHTJPBHHKKTAQM-MDZDMXLPSA-N
MW278.33 g/mol
LogP4.42
Rot. Bonds9

About [(E)-2,6-dimethylhept-4-en-3-yl] diethyl phosphate

[(E)-2,6-dimethylhept-4-en-3-yl] diethyl phosphate (PubChem CID 11076762) has the molecular formula C13H27O4P and a molecular weight of 278.33 g/mol. Its IUPAC name is [(E)-2,6-dimethylhept-4-en-3-yl] diethyl phosphate.

Molecular Properties

Compound Name[(E)-2,6-dimethylhept-4-en-3-yl] diethyl phosphate
PubChem CID11076762
Molecular FormulaC13H27O4P
Molecular Weight278.33 g/mol
Exact Mass278.16
IUPAC Name[(E)-2,6-dimethylhept-4-en-3-yl] diethyl phosphate
SMILESCCOP(=O)(OCC)OC(/C=C/C(C)C)C(C)C
InChIInChI=1S/C13H27O4P/c1-7-15-18(14,16-8-2)17-13(12(5)6)10-9-11(3)4/h9-13H,7-8H2,1-6H3/b10-9+
InChIKeyGHTJPBHHKKTAQM-MDZDMXLPSA-N
XLogP4.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 54.42
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 [(E)-2,6-dimethylhept-4-en-3-yl] diethyl phosphate?
The IUPAC name of [(E)-2,6-dimethylhept-4-en-3-yl] diethyl phosphate (CID 11076762) is [(E)-2,6-dimethylhept-4-en-3-yl] diethyl phosphate.
What is the SMILES notation for [(E)-2,6-dimethylhept-4-en-3-yl] diethyl phosphate?
The canonical SMILES for [(E)-2,6-dimethylhept-4-en-3-yl] diethyl phosphate is CCOP(=O)(OCC)OC(/C=C/C(C)C)C(C)C.
What is the InChIKey of [(E)-2,6-dimethylhept-4-en-3-yl] diethyl phosphate?
The InChIKey is GHTJPBHHKKTAQM-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H27O4P/c1-7-15-18(14,16-8-2)17-13(12(5)6)10-9-11(3)4/h9-13H,7-8H2,1-6H3/b10-9+.
What are the key properties of [(E)-2,6-dimethylhept-4-en-3-yl] diethyl phosphate?
[(E)-2,6-dimethylhept-4-en-3-yl] diethyl phosphate has a molecular weight of 278.33 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2,6-dimethylhept-4-en-3-yl] diethyl phosphate is sourced from PubChem (CID 11076762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).