[2-[2-[difluoro-(3-hydroxy-1-adamantyl)methoxy]-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate

C19H24F2O7 — CID 66853746

IUPAC[2-[2-[difluoro-(3-hydroxy-1-adamantyl)methoxy]-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OCC(=O)OC(F)(F)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C19H24F2O7/c1-11(2)16(24)27-8-14(22)26-9-15(23)28-19(20,21)17-4-12-3-13(5-17)7-18(25,6-12)10-17/h12-13,25H,1,3-10H2,2H3
InChIKeyKBEXFYZQSMWSJE-UHFFFAOYSA-N
MW402.39 g/mol
LogP2.12
Rot. Bonds7

About [2-[2-[difluoro-(3-hydroxy-1-adamantyl)methoxy]-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate

[2-[2-[difluoro-(3-hydroxy-1-adamantyl)methoxy]-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate (PubChem CID 66853746) has the molecular formula C19H24F2O7 and a molecular weight of 402.39 g/mol. Its IUPAC name is [2-[2-[difluoro-(3-hydroxy-1-adamantyl)methoxy]-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[2-[difluoro-(3-hydroxy-1-adamantyl)methoxy]-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate
PubChem CID66853746
Molecular FormulaC19H24F2O7
Molecular Weight402.39 g/mol
Exact Mass402.15
IUPAC Name[2-[2-[difluoro-(3-hydroxy-1-adamantyl)methoxy]-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OCC(=O)OC(F)(F)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C19H24F2O7/c1-11(2)16(24)27-8-14(22)26-9-15(23)28-19(20,21)17-4-12-3-13(5-17)7-18(25,6-12)10-17/h12-13,25H,1,3-10H2,2H3
InChIKeyKBEXFYZQSMWSJE-UHFFFAOYSA-N
XLogP2.12
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[difluoro-(3-hydroxy-1-adamantyl)methoxy]-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[2-[difluoro-(3-hydroxy-1-adamantyl)methoxy]-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate (CID 66853746) is [2-[2-[difluoro-(3-hydroxy-1-adamantyl)methoxy]-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[2-[difluoro-(3-hydroxy-1-adamantyl)methoxy]-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[2-[difluoro-(3-hydroxy-1-adamantyl)methoxy]-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)OCC(=O)OC(F)(F)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of [2-[2-[difluoro-(3-hydroxy-1-adamantyl)methoxy]-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate?
The InChIKey is KBEXFYZQSMWSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2O7/c1-11(2)16(24)27-8-14(22)26-9-15(23)28-19(20,21)17-4-12-3-13(5-17)7-18(25,6-12)10-17/h12-13,25H,1,3-10H2,2H3.
What are the key properties of [2-[2-[difluoro-(3-hydroxy-1-adamantyl)methoxy]-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate?
[2-[2-[difluoro-(3-hydroxy-1-adamantyl)methoxy]-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate has a molecular weight of 402.39 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[difluoro-(3-hydroxy-1-adamantyl)methoxy]-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 66853746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).