[2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] 4-oxoadamantane-1-carboxylate

C19H24F2O5 — CID 122501794

IUPAC[2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] 4-oxoadamantane-1-carboxylate
SMILESC=C(C)C(=O)OCCC(F)(F)COC(=O)C12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C19H24F2O5/c1-11(2)16(23)25-4-3-19(20,21)10-26-17(24)18-7-12-5-13(8-18)15(22)14(6-12)9-18/h12-14H,1,3-10H2,2H3
InChIKeyFIUSVGAGRKPDQG-UHFFFAOYSA-N
MW370.39 g/mol
LogP3.07
Rot. Bonds7

About [2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] 4-oxoadamantane-1-carboxylate

[2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] 4-oxoadamantane-1-carboxylate (PubChem CID 122501794) has the molecular formula C19H24F2O5 and a molecular weight of 370.39 g/mol. Its IUPAC name is [2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] 4-oxoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] 4-oxoadamantane-1-carboxylate
PubChem CID122501794
Molecular FormulaC19H24F2O5
Molecular Weight370.39 g/mol
Exact Mass370.16
IUPAC Name[2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] 4-oxoadamantane-1-carboxylate
SMILESC=C(C)C(=O)OCCC(F)(F)COC(=O)C12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C19H24F2O5/c1-11(2)16(23)25-4-3-19(20,21)10-26-17(24)18-7-12-5-13(8-18)15(22)14(6-12)9-18/h12-14H,1,3-10H2,2H3
InChIKeyFIUSVGAGRKPDQG-UHFFFAOYSA-N
XLogP3.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate
CID 59637731
[1,1,1-trifluoro-6-methyl-4-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)heptan-2-yl] 4-oxoadamantane-1-carboxylate
CID 121355189
[1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 121355182
[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate
CID 122501787
3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate
CID 58122770
1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)butane-1-sulfonic acid
CID 118861919
4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid
CID 170225372
(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 59185161
[3-(2-aminoprop-2-enoyloxy)-3-methylbutyl] adamantane-1-carboxylate
CID 163877430
[2-(adamantane-1-carbonyloxymethyl)-3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxopropyl] adamantane-1-carboxylate
CID 90264182
[2-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate
CID 18757357
[1'-(2,2-difluoropropoxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate
CID 163846189

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] 4-oxoadamantane-1-carboxylate?
The IUPAC name of [2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] 4-oxoadamantane-1-carboxylate (CID 122501794) is [2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] 4-oxoadamantane-1-carboxylate.
What is the SMILES notation for [2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] 4-oxoadamantane-1-carboxylate?
The canonical SMILES for [2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] 4-oxoadamantane-1-carboxylate is C=C(C)C(=O)OCCC(F)(F)COC(=O)C12CC3CC(C1)C(=O)C(C3)C2.
What is the InChIKey of [2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] 4-oxoadamantane-1-carboxylate?
The InChIKey is FIUSVGAGRKPDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2O5/c1-11(2)16(23)25-4-3-19(20,21)10-26-17(24)18-7-12-5-13(8-18)15(22)14(6-12)9-18/h12-14H,1,3-10H2,2H3.
What are the key properties of [2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] 4-oxoadamantane-1-carboxylate?
[2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] 4-oxoadamantane-1-carboxylate has a molecular weight of 370.39 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] 4-oxoadamantane-1-carboxylate is sourced from PubChem (CID 122501794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).