3-(1-diethoxyphosphorylethenoxy)cyclohexene

C12H21O4P — CID 15108734

IUPAC3-(1-diethoxyphosphorylethenoxy)cyclohexene
SMILESC=C(OC1C=CCCC1)P(=O)(OCC)OCC
InChIInChI=1S/C12H21O4P/c1-4-14-17(13,15-5-2)11(3)16-12-9-7-6-8-10-12/h7,9,12H,3-6,8,10H2,1-2H3
InChIKeyKXKIIXGNKNZORM-UHFFFAOYSA-N
MW260.27 g/mol
LogP3.85
Rot. Bonds7

About 3-(1-diethoxyphosphorylethenoxy)cyclohexene

3-(1-diethoxyphosphorylethenoxy)cyclohexene (PubChem CID 15108734) has the molecular formula C12H21O4P and a molecular weight of 260.27 g/mol. Its IUPAC name is 3-(1-diethoxyphosphorylethenoxy)cyclohexene.

Molecular Properties

Compound Name3-(1-diethoxyphosphorylethenoxy)cyclohexene
PubChem CID15108734
Molecular FormulaC12H21O4P
Molecular Weight260.27 g/mol
Exact Mass260.12
IUPAC Name3-(1-diethoxyphosphorylethenoxy)cyclohexene
SMILESC=C(OC1C=CCCC1)P(=O)(OCC)OCC
InChIInChI=1S/C12H21O4P/c1-4-14-17(13,15-5-2)11(3)16-12-9-7-6-8-10-12/h7,9,12H,3-6,8,10H2,1-2H3
InChIKeyKXKIIXGNKNZORM-UHFFFAOYSA-N
XLogP3.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 53.85
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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Related Compounds

Cyclohex-2-en-1-yl diethyl phosphate
CID 10421524
diethyl [(E,4R)-oct-2-en-4-yl] phosphate
CID 11032737
3-[Bis(dimethoxyphosphoryl)methoxy]cyclohexene
CID 15108738
3-(1-Dimethoxyphosphorylethenoxy)cyclohexene
CID 15108739
[(1S)-cyclohex-2-en-1-yl] diethyl phosphate
CID 132515185
(1-Deuteriocyclohex-2-en-1-yl) diethyl phosphate
CID 134860192
(3-Dimethoxyphosphorylcyclohex-2-en-1-yl) acetate
CID 14784184
Pbbuqxfribtqho-uhfffaoysa-
CID 21637121
Diethyl [(3-methoxycyclohex-1-en-1-yl)methyl]phosphonate
CID 71349048
3-[Cyclohex-2-en-1-yloxy(ethyl)phosphoryl]oxycyclohexene
CID 87589614
3-[Cyclohex-2-en-1-yloxy(methyl)phosphoryl]oxycyclohexene
CID 87591434
3-Dimethylphosphoryloxycyclohexene
CID 138626238

Frequently Asked Questions

What is the IUPAC name of 3-(1-diethoxyphosphorylethenoxy)cyclohexene?
The IUPAC name of 3-(1-diethoxyphosphorylethenoxy)cyclohexene (CID 15108734) is 3-(1-diethoxyphosphorylethenoxy)cyclohexene.
What is the SMILES notation for 3-(1-diethoxyphosphorylethenoxy)cyclohexene?
The canonical SMILES for 3-(1-diethoxyphosphorylethenoxy)cyclohexene is C=C(OC1C=CCCC1)P(=O)(OCC)OCC.
What is the InChIKey of 3-(1-diethoxyphosphorylethenoxy)cyclohexene?
The InChIKey is KXKIIXGNKNZORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O4P/c1-4-14-17(13,15-5-2)11(3)16-12-9-7-6-8-10-12/h7,9,12H,3-6,8,10H2,1-2H3.
What are the key properties of 3-(1-diethoxyphosphorylethenoxy)cyclohexene?
3-(1-diethoxyphosphorylethenoxy)cyclohexene has a molecular weight of 260.27 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-diethoxyphosphorylethenoxy)cyclohexene is sourced from PubChem (CID 15108734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).