[2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate

C19H26F2O4 — CID 122501796

IUPAC[2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate
SMILESC=C(C)C(=O)OCCC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H26F2O4/c1-12(2)16(22)24-4-3-19(20,21)11-25-17(23)18-8-13-5-14(9-18)7-15(6-13)10-18/h13-15H,1,3-11H2,2H3
InChIKeyPHKWAEVKFSJRRZ-UHFFFAOYSA-N
MW356.41 g/mol
LogP3.89
Rot. Bonds7

About [2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate

[2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate (PubChem CID 122501796) has the molecular formula C19H26F2O4 and a molecular weight of 356.41 g/mol. Its IUPAC name is [2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate
PubChem CID122501796
Molecular FormulaC19H26F2O4
Molecular Weight356.41 g/mol
Exact Mass356.18
IUPAC Name[2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate
SMILESC=C(C)C(=O)OCCC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H26F2O4/c1-12(2)16(22)24-4-3-19(20,21)11-25-17(23)18-8-13-5-14(9-18)7-15(6-13)10-18/h13-15H,1,3-11H2,2H3
InChIKeyPHKWAEVKFSJRRZ-UHFFFAOYSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate?
The IUPAC name of [2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate (CID 122501796) is [2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate.
What is the SMILES notation for [2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate?
The canonical SMILES for [2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate is C=C(C)C(=O)OCCC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate?
The InChIKey is PHKWAEVKFSJRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2O4/c1-12(2)16(22)24-4-3-19(20,21)11-25-17(23)18-8-13-5-14(9-18)7-15(6-13)10-18/h13-15H,1,3-11H2,2H3.
What are the key properties of [2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate?
[2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate has a molecular weight of 356.41 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate is sourced from PubChem (CID 122501796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).