[2-(2-adamantyloxy)-2-oxoethyl] 2,2-difluoropropanoate

C15H20F2O4 — CID 59602309

IUPAC[2-(2-adamantyloxy)-2-oxoethyl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H20F2O4/c1-15(16,17)14(19)20-7-12(18)21-13-10-3-8-2-9(5-10)6-11(13)4-8/h8-11,13H,2-7H2,1H3
InChIKeyYINUITPIZFEBRX-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.55
Rot. Bonds4

About [2-(2-adamantyloxy)-2-oxoethyl] 2,2-difluoropropanoate

[2-(2-adamantyloxy)-2-oxoethyl] 2,2-difluoropropanoate (PubChem CID 59602309) has the molecular formula C15H20F2O4 and a molecular weight of 302.32 g/mol. Its IUPAC name is [2-(2-adamantyloxy)-2-oxoethyl] 2,2-difluoropropanoate.

Molecular Properties

Compound Name[2-(2-adamantyloxy)-2-oxoethyl] 2,2-difluoropropanoate
PubChem CID59602309
Molecular FormulaC15H20F2O4
Molecular Weight302.32 g/mol
Exact Mass302.13
IUPAC Name[2-(2-adamantyloxy)-2-oxoethyl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H20F2O4/c1-15(16,17)14(19)20-7-12(18)21-13-10-3-8-2-9(5-10)6-11(13)4-8/h8-11,13H,2-7H2,1H3
InChIKeyYINUITPIZFEBRX-UHFFFAOYSA-N
XLogP2.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-adamantyloxy)-2-oxoethyl] 2,2-difluoropropanoate?
The IUPAC name of [2-(2-adamantyloxy)-2-oxoethyl] 2,2-difluoropropanoate (CID 59602309) is [2-(2-adamantyloxy)-2-oxoethyl] 2,2-difluoropropanoate.
What is the SMILES notation for [2-(2-adamantyloxy)-2-oxoethyl] 2,2-difluoropropanoate?
The canonical SMILES for [2-(2-adamantyloxy)-2-oxoethyl] 2,2-difluoropropanoate is CC(F)(F)C(=O)OCC(=O)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-(2-adamantyloxy)-2-oxoethyl] 2,2-difluoropropanoate?
The InChIKey is YINUITPIZFEBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O4/c1-15(16,17)14(19)20-7-12(18)21-13-10-3-8-2-9(5-10)6-11(13)4-8/h8-11,13H,2-7H2,1H3.
What are the key properties of [2-(2-adamantyloxy)-2-oxoethyl] 2,2-difluoropropanoate?
[2-(2-adamantyloxy)-2-oxoethyl] 2,2-difluoropropanoate has a molecular weight of 302.32 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-adamantyloxy)-2-oxoethyl] 2,2-difluoropropanoate is sourced from PubChem (CID 59602309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).