1-(2-diethoxyphosphorylethynyl)cyclohexene

C12H19O3P — CID 11085937

IUPAC1-(2-diethoxyphosphorylethynyl)cyclohexene
SMILESCCOP(=O)(C#CC1=CCCCC1)OCC
InChIInChI=1S/C12H19O3P/c1-3-14-16(13,15-4-2)11-10-12-8-6-5-7-9-12/h8H,3-7,9H2,1-2H3
InChIKeyKPVWZLYABZQRPY-UHFFFAOYSA-N
MW242.25 g/mol
LogP3.71
Rot. Bonds4

About 1-(2-diethoxyphosphorylethynyl)cyclohexene

1-(2-diethoxyphosphorylethynyl)cyclohexene (PubChem CID 11085937) has the molecular formula C12H19O3P and a molecular weight of 242.25 g/mol. Its IUPAC name is 1-(2-diethoxyphosphorylethynyl)cyclohexene.

Molecular Properties

Compound Name1-(2-diethoxyphosphorylethynyl)cyclohexene
PubChem CID11085937
Molecular FormulaC12H19O3P
Molecular Weight242.25 g/mol
Exact Mass242.11
IUPAC Name1-(2-diethoxyphosphorylethynyl)cyclohexene
SMILESCCOP(=O)(C#CC1=CCCCC1)OCC
InChIInChI=1S/C12H19O3P/c1-3-14-16(13,15-4-2)11-10-12-8-6-5-7-9-12/h8H,3-7,9H2,1-2H3
InChIKeyKPVWZLYABZQRPY-UHFFFAOYSA-N
XLogP3.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(6E)-7,11-dimethyldodeca-6,10-dien-2-ynyl] phosphono hydrogen phosphate
CID 90678255
1-Diethoxyphosphorylcyclohexene
CID 10560750
(Cyclohex-1-enyl-difluoro-methyl)-phosphonic acid diethyl ester
CID 10563797
(4Z)-4-diethoxyphosphoryl-5-ethylnona-1,4-diene
CID 10589442
1-(Diethoxyphosphorylmethyl)cyclohexene
CID 11096460
1-[Bis(diethoxyphosphoryl)methyl]cyclohexene
CID 85686325
(E)-1-diethoxyphosphoryl-3-methyloct-2-ene
CID 134894980
(E)-1-diethoxyphosphoryl-2-methyloct-2-ene
CID 134895038
1-[(Z)-1-diethoxyphosphorylbut-1-en-2-yl]cyclohexene
CID 134996636
4,4-Bis(diethoxyphosphoryl)-1-methylcyclohexene
CID 11100686
(6E)-6-butyl-7-diethoxyphosphoryldeca-1,2,6-trien-9-yne
CID 11151486
1-[(E)-2-diethoxyphosphoryl-vinyl]-cyclohexene
CID 11356967

Frequently Asked Questions

What is the IUPAC name of 1-(2-diethoxyphosphorylethynyl)cyclohexene?
The IUPAC name of 1-(2-diethoxyphosphorylethynyl)cyclohexene (CID 11085937) is 1-(2-diethoxyphosphorylethynyl)cyclohexene.
What is the SMILES notation for 1-(2-diethoxyphosphorylethynyl)cyclohexene?
The canonical SMILES for 1-(2-diethoxyphosphorylethynyl)cyclohexene is CCOP(=O)(C#CC1=CCCCC1)OCC.
What is the InChIKey of 1-(2-diethoxyphosphorylethynyl)cyclohexene?
The InChIKey is KPVWZLYABZQRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O3P/c1-3-14-16(13,15-4-2)11-10-12-8-6-5-7-9-12/h8H,3-7,9H2,1-2H3.
What are the key properties of 1-(2-diethoxyphosphorylethynyl)cyclohexene?
1-(2-diethoxyphosphorylethynyl)cyclohexene has a molecular weight of 242.25 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-diethoxyphosphorylethynyl)cyclohexene is sourced from PubChem (CID 11085937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).