[2-(1-adamantylmethoxy)-2-oxoethyl] 2,2-difluoropropanoate

C16H22F2O4 — CID 59602418

IUPAC[2-(1-adamantylmethoxy)-2-oxoethyl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22F2O4/c1-15(17,18)14(20)21-8-13(19)22-9-16-5-10-2-11(6-16)4-12(3-10)7-16/h10-12H,2-9H2,1H3
InChIKeyQANCTSXHVZHBGS-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.94
Rot. Bonds5

About [2-(1-adamantylmethoxy)-2-oxoethyl] 2,2-difluoropropanoate

[2-(1-adamantylmethoxy)-2-oxoethyl] 2,2-difluoropropanoate (PubChem CID 59602418) has the molecular formula C16H22F2O4 and a molecular weight of 316.34 g/mol. Its IUPAC name is [2-(1-adamantylmethoxy)-2-oxoethyl] 2,2-difluoropropanoate.

Molecular Properties

Compound Name[2-(1-adamantylmethoxy)-2-oxoethyl] 2,2-difluoropropanoate
PubChem CID59602418
Molecular FormulaC16H22F2O4
Molecular Weight316.34 g/mol
Exact Mass316.15
IUPAC Name[2-(1-adamantylmethoxy)-2-oxoethyl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22F2O4/c1-15(17,18)14(20)21-8-13(19)22-9-16-5-10-2-11(6-16)4-12(3-10)7-16/h10-12H,2-9H2,1H3
InChIKeyQANCTSXHVZHBGS-UHFFFAOYSA-N
XLogP2.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethoxy)-2-oxoethyl] 2,2-difluoropropanoate?
The IUPAC name of [2-(1-adamantylmethoxy)-2-oxoethyl] 2,2-difluoropropanoate (CID 59602418) is [2-(1-adamantylmethoxy)-2-oxoethyl] 2,2-difluoropropanoate.
What is the SMILES notation for [2-(1-adamantylmethoxy)-2-oxoethyl] 2,2-difluoropropanoate?
The canonical SMILES for [2-(1-adamantylmethoxy)-2-oxoethyl] 2,2-difluoropropanoate is CC(F)(F)C(=O)OCC(=O)OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylmethoxy)-2-oxoethyl] 2,2-difluoropropanoate?
The InChIKey is QANCTSXHVZHBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2O4/c1-15(17,18)14(20)21-8-13(19)22-9-16-5-10-2-11(6-16)4-12(3-10)7-16/h10-12H,2-9H2,1H3.
What are the key properties of [2-(1-adamantylmethoxy)-2-oxoethyl] 2,2-difluoropropanoate?
[2-(1-adamantylmethoxy)-2-oxoethyl] 2,2-difluoropropanoate has a molecular weight of 316.34 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylmethoxy)-2-oxoethyl] 2,2-difluoropropanoate is sourced from PubChem (CID 59602418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).