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

C15H20F2O4 — CID 58225799

IUPAC[2-(1-adamantylmethoxy)-2-oxoethyl] 2,2-difluoroacetate
SMILESO=C(COC(=O)C(F)F)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H20F2O4/c16-13(17)14(19)20-7-12(18)21-8-15-4-9-1-10(5-15)3-11(2-9)6-15/h9-11,13H,1-8H2
InChIKeySYHGENMTJXSRQS-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.55
Rot. Bonds5

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

[2-(1-adamantylmethoxy)-2-oxoethyl] 2,2-difluoroacetate (PubChem CID 58225799) has the molecular formula C15H20F2O4 and a molecular weight of 302.32 g/mol. Its IUPAC name is [2-(1-adamantylmethoxy)-2-oxoethyl] 2,2-difluoroacetate.

Molecular Properties

Compound Name[2-(1-adamantylmethoxy)-2-oxoethyl] 2,2-difluoroacetate
PubChem CID58225799
Molecular FormulaC15H20F2O4
Molecular Weight302.32 g/mol
Exact Mass302.13
IUPAC Name[2-(1-adamantylmethoxy)-2-oxoethyl] 2,2-difluoroacetate
SMILESO=C(COC(=O)C(F)F)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H20F2O4/c16-13(17)14(19)20-7-12(18)21-8-15-4-9-1-10(5-15)3-11(2-9)6-15/h9-11,13H,1-8H2
InChIKeySYHGENMTJXSRQS-UHFFFAOYSA-N
XLogP2.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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-(1-adamantylmethoxy)-2-oxoethyl] 2,2-difluoroacetate?
The IUPAC name of [2-(1-adamantylmethoxy)-2-oxoethyl] 2,2-difluoroacetate (CID 58225799) is [2-(1-adamantylmethoxy)-2-oxoethyl] 2,2-difluoroacetate.
What is the SMILES notation for [2-(1-adamantylmethoxy)-2-oxoethyl] 2,2-difluoroacetate?
The canonical SMILES for [2-(1-adamantylmethoxy)-2-oxoethyl] 2,2-difluoroacetate is O=C(COC(=O)C(F)F)OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylmethoxy)-2-oxoethyl] 2,2-difluoroacetate?
The InChIKey is SYHGENMTJXSRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O4/c16-13(17)14(19)20-7-12(18)21-8-15-4-9-1-10(5-15)3-11(2-9)6-15/h9-11,13H,1-8H2.
What are the key properties of [2-(1-adamantylmethoxy)-2-oxoethyl] 2,2-difluoroacetate?
[2-(1-adamantylmethoxy)-2-oxoethyl] 2,2-difluoroacetate has a molecular weight of 302.32 g/mol, XLogP of 2.55, 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-difluoroacetate is sourced from PubChem (CID 58225799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).