5,5-dimethylhexa-2,3-dienyl diethyl phosphate

C12H23O4P — CID 11242468

IUPAC5,5-dimethylhexa-2,3-dienyl diethyl phosphate
SMILESCCOP(=O)(OCC)OCC=C=CC(C)(C)C
InChIInChI=1S/C12H23O4P/c1-6-14-17(13,15-7-2)16-11-9-8-10-12(3,4)5/h9-10H,6-7,11H2,1-5H3
InChIKeyVEVDBJLMMNWCHF-UHFFFAOYSA-N
MW262.29 g/mol
LogP3.94
Rot. Bonds7

About 5,5-dimethylhexa-2,3-dienyl diethyl phosphate

5,5-dimethylhexa-2,3-dienyl diethyl phosphate (PubChem CID 11242468) has the molecular formula C12H23O4P and a molecular weight of 262.29 g/mol. Its IUPAC name is 5,5-dimethylhexa-2,3-dienyl diethyl phosphate.

Molecular Properties

Compound Name5,5-dimethylhexa-2,3-dienyl diethyl phosphate
PubChem CID11242468
Molecular FormulaC12H23O4P
Molecular Weight262.29 g/mol
Exact Mass262.13
IUPAC Name5,5-dimethylhexa-2,3-dienyl diethyl phosphate
SMILESCCOP(=O)(OCC)OCC=C=CC(C)(C)C
InChIInChI=1S/C12H23O4P/c1-6-14-17(13,15-7-2)16-11-9-8-10-12(3,4)5/h9-10H,6-7,11H2,1-5H3
InChIKeyVEVDBJLMMNWCHF-UHFFFAOYSA-N
XLogP3.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylhexa-2,3-dienyl diethyl phosphate?
The IUPAC name of 5,5-dimethylhexa-2,3-dienyl diethyl phosphate (CID 11242468) is 5,5-dimethylhexa-2,3-dienyl diethyl phosphate.
What is the SMILES notation for 5,5-dimethylhexa-2,3-dienyl diethyl phosphate?
The canonical SMILES for 5,5-dimethylhexa-2,3-dienyl diethyl phosphate is CCOP(=O)(OCC)OCC=C=CC(C)(C)C.
What is the InChIKey of 5,5-dimethylhexa-2,3-dienyl diethyl phosphate?
The InChIKey is VEVDBJLMMNWCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O4P/c1-6-14-17(13,15-7-2)16-11-9-8-10-12(3,4)5/h9-10H,6-7,11H2,1-5H3.
What are the key properties of 5,5-dimethylhexa-2,3-dienyl diethyl phosphate?
5,5-dimethylhexa-2,3-dienyl diethyl phosphate has a molecular weight of 262.29 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylhexa-2,3-dienyl diethyl phosphate is sourced from PubChem (CID 11242468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).