5-diethoxyphosphoryl-2,5-dimethylcyclohexa-1,3-diene

C12H21O3P — CID 141154925

IUPAC5-diethoxyphosphoryl-2,5-dimethylcyclohexa-1,3-diene
SMILESCCOP(=O)(OCC)C1(C)C=CC(C)=CC1
InChIInChI=1S/C12H21O3P/c1-5-14-16(13,15-6-2)12(4)9-7-11(3)8-10-12/h7-9H,5-6,10H2,1-4H3
InChIKeyADQKGKKOTPXGQF-UHFFFAOYSA-N
MW244.27 g/mol
LogP3.92
Rot. Bonds5

About 5-diethoxyphosphoryl-2,5-dimethylcyclohexa-1,3-diene

5-diethoxyphosphoryl-2,5-dimethylcyclohexa-1,3-diene (PubChem CID 141154925) has the molecular formula C12H21O3P and a molecular weight of 244.27 g/mol. Its IUPAC name is 5-diethoxyphosphoryl-2,5-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-diethoxyphosphoryl-2,5-dimethylcyclohexa-1,3-diene
PubChem CID141154925
Molecular FormulaC12H21O3P
Molecular Weight244.27 g/mol
Exact Mass244.12
IUPAC Name5-diethoxyphosphoryl-2,5-dimethylcyclohexa-1,3-diene
SMILESCCOP(=O)(OCC)C1(C)C=CC(C)=CC1
InChIInChI=1S/C12H21O3P/c1-5-14-16(13,15-6-2)12(4)9-7-11(3)8-10-12/h7-9H,5-6,10H2,1-4H3
InChIKeyADQKGKKOTPXGQF-UHFFFAOYSA-N
XLogP3.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2E,4E)-4-Methyl-2,4-hexadienyl]phosphonic acid diethyl ester
CID 10966369
(1E,3E)-1-diethoxyphosphoryl-4,8-dimethylnona-1,3,7-triene
CID 11266150
(1E,4E,6E)-1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,4,6,10-tetraene
CID 89272554
(E)-2-diethoxyphosphoryl-5-methylhex-2-ene
CID 13613006
(E)-3-diethoxyphosphoryl-6-methylhept-3-ene
CID 13613018
Lithium 1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene-4-ide
CID 15888833
(3E)-3-diethoxyphosphoryl-4,5-dimethylhexa-1,3-diene
CID 134917811
(3E)-3-diethoxyphosphoryl-4-methylhexa-1,3-diene
CID 134988838
1-[(Z)-1-diethoxyphosphorylbut-1-en-2-yl]cyclohexene
CID 134996636
diethyl [(1E,3E)-4-methylhexa-1,3-dienyl] phosphate
CID 135056884
(5E)-5-[diethoxyphosphoryl(fluoro)methylidene]cyclohexa-1,3-diene
CID 100943518
(5E)-5-[diethoxyphosphoryl(fluoro)methylidene]cyclohexa-1,3-diene
CID 177603753

Frequently Asked Questions

What is the IUPAC name of 5-diethoxyphosphoryl-2,5-dimethylcyclohexa-1,3-diene?
The IUPAC name of 5-diethoxyphosphoryl-2,5-dimethylcyclohexa-1,3-diene (CID 141154925) is 5-diethoxyphosphoryl-2,5-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 5-diethoxyphosphoryl-2,5-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 5-diethoxyphosphoryl-2,5-dimethylcyclohexa-1,3-diene is CCOP(=O)(OCC)C1(C)C=CC(C)=CC1.
What is the InChIKey of 5-diethoxyphosphoryl-2,5-dimethylcyclohexa-1,3-diene?
The InChIKey is ADQKGKKOTPXGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O3P/c1-5-14-16(13,15-6-2)12(4)9-7-11(3)8-10-12/h7-9H,5-6,10H2,1-4H3.
What are the key properties of 5-diethoxyphosphoryl-2,5-dimethylcyclohexa-1,3-diene?
5-diethoxyphosphoryl-2,5-dimethylcyclohexa-1,3-diene has a molecular weight of 244.27 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diethoxyphosphoryl-2,5-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 141154925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).