diethyl (3,3,5-trimethylcyclohexa-1,5-dien-1-yl) phosphate

C13H23O4P — CID 12063539

IUPACdiethyl (3,3,5-trimethylcyclohexa-1,5-dien-1-yl) phosphate
SMILESCCOP(=O)(OCC)OC1=CC(C)(C)CC(C)=C1
InChIInChI=1S/C13H23O4P/c1-6-15-18(14,16-7-2)17-12-8-11(3)9-13(4,5)10-12/h8,10H,6-7,9H2,1-5H3
InChIKeyOGHQEDDOUYTUDE-UHFFFAOYSA-N
MW274.30 g/mol
LogP4.44
Rot. Bonds6

About diethyl (3,3,5-trimethylcyclohexa-1,5-dien-1-yl) phosphate

diethyl (3,3,5-trimethylcyclohexa-1,5-dien-1-yl) phosphate (PubChem CID 12063539) has the molecular formula C13H23O4P and a molecular weight of 274.30 g/mol. Its IUPAC name is diethyl (3,3,5-trimethylcyclohexa-1,5-dien-1-yl) phosphate.

Molecular Properties

Compound Namediethyl (3,3,5-trimethylcyclohexa-1,5-dien-1-yl) phosphate
PubChem CID12063539
Molecular FormulaC13H23O4P
Molecular Weight274.30 g/mol
Exact Mass274.13
IUPAC Namediethyl (3,3,5-trimethylcyclohexa-1,5-dien-1-yl) phosphate
SMILESCCOP(=O)(OCC)OC1=CC(C)(C)CC(C)=C1
InChIInChI=1S/C13H23O4P/c1-6-15-18(14,16-7-2)17-12-8-11(3)9-13(4,5)10-12/h8,10H,6-7,9H2,1-5H3
InChIKeyOGHQEDDOUYTUDE-UHFFFAOYSA-N
XLogP4.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis[(2S)-2-methylbutyl] (5-methylcyclohexa-1,5-dien-1-yl) phosphate
CID 10381975
Dimethyl 4-methyldeca-2,4-dien-3-yl phosphate
CID 53694975
Diethyl 5-ethylnona-3,5-dien-4-yl phosphate
CID 54026515
Dimethyl 4-methyldeca-3,5-dien-5-yl phosphate
CID 54082108
[(2E,4E)-3,4,8,8-tetramethylnona-2,4-dienyl] hydrogen phosphate
CID 58843226
[(2E,4E)-3,4,8,8-tetramethylnona-2,4-dienyl] dihydrogen phosphate
CID 58843227
Oxo-bis[(2,4,4-trimethylcyclohexa-1,5-dien-1-yl)oxy]phosphanium
CID 140075706
(2,4,4-Trimethylcyclohexa-1,5-dien-1-yl) dihydrogen phosphate
CID 151547350
Oxo-(2,4,4-trimethylcyclohexa-1,5-dien-1-yl)oxyphosphanium
CID 153870576
1,5,5-Trimethyl-2-phosphorosooxycyclohexa-1,3-diene
CID 153870577
(2,4-Ditert-butyl-6-methylidenecyclohexa-2,4-dien-1-yl) dihydrogen phosphate
CID 156790288
Bis[(2,4,4-trimethylcyclohexa-1,5-dien-1-yl)methyl] hydrogen phosphate
CID 172824663

Frequently Asked Questions

What is the IUPAC name of diethyl (3,3,5-trimethylcyclohexa-1,5-dien-1-yl) phosphate?
The IUPAC name of diethyl (3,3,5-trimethylcyclohexa-1,5-dien-1-yl) phosphate (CID 12063539) is diethyl (3,3,5-trimethylcyclohexa-1,5-dien-1-yl) phosphate.
What is the SMILES notation for diethyl (3,3,5-trimethylcyclohexa-1,5-dien-1-yl) phosphate?
The canonical SMILES for diethyl (3,3,5-trimethylcyclohexa-1,5-dien-1-yl) phosphate is CCOP(=O)(OCC)OC1=CC(C)(C)CC(C)=C1.
What is the InChIKey of diethyl (3,3,5-trimethylcyclohexa-1,5-dien-1-yl) phosphate?
The InChIKey is OGHQEDDOUYTUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23O4P/c1-6-15-18(14,16-7-2)17-12-8-11(3)9-13(4,5)10-12/h8,10H,6-7,9H2,1-5H3.
What are the key properties of diethyl (3,3,5-trimethylcyclohexa-1,5-dien-1-yl) phosphate?
diethyl (3,3,5-trimethylcyclohexa-1,5-dien-1-yl) phosphate has a molecular weight of 274.30 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3,3,5-trimethylcyclohexa-1,5-dien-1-yl) phosphate is sourced from PubChem (CID 12063539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).