2-[1-[[3-(2,2-difluoroethyl)-1-adamantyl]methoxy]ethoxy]ethyl 2-methylprop-2-enoate

C21H32F2O4 — CID 122692891

IUPAC2-[1-[[3-(2,2-difluoroethyl)-1-adamantyl]methoxy]ethoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(C)OCC12CC3CC(C1)CC(CC(F)F)(C3)C2
InChIInChI=1S/C21H32F2O4/c1-14(2)19(24)26-5-4-25-15(3)27-13-21-9-16-6-17(10-21)8-20(7-16,12-21)11-18(22)23/h15-18H,1,4-13H2,2-3H3
InChIKeyVUGNHDPJVANXFB-UHFFFAOYSA-N
MW386.48 g/mol
LogP4.73
Rot. Bonds10

About 2-[1-[[3-(2,2-difluoroethyl)-1-adamantyl]methoxy]ethoxy]ethyl 2-methylprop-2-enoate

2-[1-[[3-(2,2-difluoroethyl)-1-adamantyl]methoxy]ethoxy]ethyl 2-methylprop-2-enoate (PubChem CID 122692891) has the molecular formula C21H32F2O4 and a molecular weight of 386.48 g/mol. Its IUPAC name is 2-[1-[[3-(2,2-difluoroethyl)-1-adamantyl]methoxy]ethoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[1-[[3-(2,2-difluoroethyl)-1-adamantyl]methoxy]ethoxy]ethyl 2-methylprop-2-enoate
PubChem CID122692891
Molecular FormulaC21H32F2O4
Molecular Weight386.48 g/mol
Exact Mass386.23
IUPAC Name2-[1-[[3-(2,2-difluoroethyl)-1-adamantyl]methoxy]ethoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(C)OCC12CC3CC(C1)CC(CC(F)F)(C3)C2
InChIInChI=1S/C21H32F2O4/c1-14(2)19(24)26-5-4-25-15(3)27-13-21-9-16-6-17(10-21)8-20(7-16,12-21)11-18(22)23/h15-18H,1,4-13H2,2-3H3
InChIKeyVUGNHDPJVANXFB-UHFFFAOYSA-N
XLogP4.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium 4-[1-[[3-(2,2-difluoro-2-oxidoperoxysulfanylethyl)-1-adamantyl]methoxy]ethoxy]butyl 2-methylprop-2-enoate
CID 140866198
[3,5-bis(2-methylprop-2-enoyloxymethyl)-1-adamantyl]methyl 2-methylprop-2-enoate
CID 58325619
[3-(1-methoxy-2-methylpropoxy)-1-adamantyl]methyl 2-methylprop-2-enoate
CID 58445798
1-[[3-[1-(2-methylsulfanylethoxycarbonyloxy)ethoxymethyl]-1-adamantyl]methoxy]ethyl 2-methylsulfanylethyl carbonate
CID 134216516
2-(1-propan-2-yloxyethoxy)ethyl 2-methylprop-2-enoate
CID 15529247
[3-[1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxy-1-adamantyl]methyl 2-methylprop-2-enoate
CID 121323927
bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl] adamantane-1,3-dicarboxylate
CID 70192145
1,1-difluoro-2-[3-(2-methylprop-2-enoyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate
CID 58372242
bis[1-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl] cyclohexane-1,4-dicarboxylate
CID 101466549
1-(1-adamantylmethoxy)ethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 89211214
2-[2-[2-[2-(1-ethenoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 174649038
[2-[2-(1-adamantylmethoxy)-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58106029

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(2,2-difluoroethyl)-1-adamantyl]methoxy]ethoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[1-[[3-(2,2-difluoroethyl)-1-adamantyl]methoxy]ethoxy]ethyl 2-methylprop-2-enoate (CID 122692891) is 2-[1-[[3-(2,2-difluoroethyl)-1-adamantyl]methoxy]ethoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[1-[[3-(2,2-difluoroethyl)-1-adamantyl]methoxy]ethoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[1-[[3-(2,2-difluoroethyl)-1-adamantyl]methoxy]ethoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(C)OCC12CC3CC(C1)CC(CC(F)F)(C3)C2.
What is the InChIKey of 2-[1-[[3-(2,2-difluoroethyl)-1-adamantyl]methoxy]ethoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is VUGNHDPJVANXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2O4/c1-14(2)19(24)26-5-4-25-15(3)27-13-21-9-16-6-17(10-21)8-20(7-16,12-21)11-18(22)23/h15-18H,1,4-13H2,2-3H3.
What are the key properties of 2-[1-[[3-(2,2-difluoroethyl)-1-adamantyl]methoxy]ethoxy]ethyl 2-methylprop-2-enoate?
2-[1-[[3-(2,2-difluoroethyl)-1-adamantyl]methoxy]ethoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 386.48 g/mol, XLogP of 4.73, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-(2,2-difluoroethyl)-1-adamantyl]methoxy]ethoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 122692891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).