[1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 4-methylideneadamantane-1-carboxylate

C18H24F2O5 — CID 157416583

IUPAC[1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 4-methylideneadamantane-1-carboxylate
SMILESC=C1C2CC3CC1CC(C(=O)OC(COC=O)COC(C)(F)F)(C3)C2
InChIInChI=1S/C18H24F2O5/c1-11-13-3-12-4-14(11)7-18(5-12,6-13)16(22)25-15(8-23-10-21)9-24-17(2,19)20/h10,12-15H,1,3-9H2,2H3
InChIKeyXBFZQYGDAOMKQZ-UHFFFAOYSA-N
MW358.38 g/mol
LogP3.08
Rot. Bonds8

About [1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 4-methylideneadamantane-1-carboxylate

[1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 4-methylideneadamantane-1-carboxylate (PubChem CID 157416583) has the molecular formula C18H24F2O5 and a molecular weight of 358.38 g/mol. Its IUPAC name is [1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 4-methylideneadamantane-1-carboxylate.

Molecular Properties

Compound Name[1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 4-methylideneadamantane-1-carboxylate
PubChem CID157416583
Molecular FormulaC18H24F2O5
Molecular Weight358.38 g/mol
Exact Mass358.16
IUPAC Name[1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 4-methylideneadamantane-1-carboxylate
SMILESC=C1C2CC3CC1CC(C(=O)OC(COC=O)COC(C)(F)F)(C3)C2
InChIInChI=1S/C18H24F2O5/c1-11-13-3-12-4-14(11)7-18(5-12,6-13)16(22)25-15(8-23-10-21)9-24-17(2,19)20/h10,12-15H,1,3-9H2,2H3
InChIKeyXBFZQYGDAOMKQZ-UHFFFAOYSA-N
XLogP3.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 1-ethyl-3-hydroxy-3-methyl-5-methylidenecyclohexane-1-carboxylate
CID 134590528
[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate
CID 89280250
[2-(adamantane-1-carbonyloxy)-3-(1,1,2,2-tetrafluoropropoxy)propyl] adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl 4-oxoadamantane-1-carboxylate;[1-hydroxy-3-(1,1,2,2-tetrafluoropropoxy)propan-2-yl] adamantane-1-carboxylate;[2-hydroxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;[2-hydroxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-oxoadamantane-1-carboxylate;[2-(4-oxoadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-oxoadamantane-1-carboxylate
CID 159414643
2,2-difluoro-5-methyl-3-[(3R)-4-oxoadamantane-1-carbonyl]oxyhexanoic acid
CID 163510133
[1,1,1-trifluoro-6-methyl-4-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)heptan-2-yl] 4-oxoadamantane-1-carboxylate
CID 121355189
[2-(adamantane-1-carbonyloxy)-3-(2,2,2-trifluoroethylamino)propyl] adamantane-1-carboxylate
CID 67966975
[1-(2,2-dimethylbutanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptan-2-yl] adamantane-1-carboxylate;methane
CID 160935007
2-fluorobutan-2-yl adamantane-1-carboxylate
CID 158975726
2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl adamantane-1-carboxylate
CID 89280247
3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate
CID 58122770
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
CID 58133236
5,6-bis(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonic acid
CID 89285717

Frequently Asked Questions

What is the IUPAC name of [1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 4-methylideneadamantane-1-carboxylate?
The IUPAC name of [1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 4-methylideneadamantane-1-carboxylate (CID 157416583) is [1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 4-methylideneadamantane-1-carboxylate.
What is the SMILES notation for [1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 4-methylideneadamantane-1-carboxylate?
The canonical SMILES for [1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 4-methylideneadamantane-1-carboxylate is C=C1C2CC3CC1CC(C(=O)OC(COC=O)COC(C)(F)F)(C3)C2.
What is the InChIKey of [1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 4-methylideneadamantane-1-carboxylate?
The InChIKey is XBFZQYGDAOMKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2O5/c1-11-13-3-12-4-14(11)7-18(5-12,6-13)16(22)25-15(8-23-10-21)9-24-17(2,19)20/h10,12-15H,1,3-9H2,2H3.
What are the key properties of [1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 4-methylideneadamantane-1-carboxylate?
[1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 4-methylideneadamantane-1-carboxylate has a molecular weight of 358.38 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 4-methylideneadamantane-1-carboxylate is sourced from PubChem (CID 157416583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).