3-O-methyl 1-O-(4,4,5,5-tetrafluorohexyl) adamantane-1,3-dicarboxylate

C19H26F4O4 — CID 58568334

IUPAC3-O-methyl 1-O-(4,4,5,5-tetrafluorohexyl) adamantane-1,3-dicarboxylate
SMILESCOC(=O)C12CC3CC(C1)CC(C(=O)OCCCC(F)(F)C(C)(F)F)(C3)C2
InChIInChI=1S/C19H26F4O4/c1-16(20,21)19(22,23)4-3-5-27-15(25)18-9-12-6-13(10-18)8-17(7-12,11-18)14(24)26-2/h12-13H,3-11H2,1-2H3
InChIKeyGKSBKFQTXZLKTQ-UHFFFAOYSA-N
MW394.41 g/mol
LogP4.36
Rot. Bonds7

About 3-O-methyl 1-O-(4,4,5,5-tetrafluorohexyl) adamantane-1,3-dicarboxylate

3-O-methyl 1-O-(4,4,5,5-tetrafluorohexyl) adamantane-1,3-dicarboxylate (PubChem CID 58568334) has the molecular formula C19H26F4O4 and a molecular weight of 394.41 g/mol. Its IUPAC name is 3-O-methyl 1-O-(4,4,5,5-tetrafluorohexyl) adamantane-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 1-O-(4,4,5,5-tetrafluorohexyl) adamantane-1,3-dicarboxylate
PubChem CID58568334
Molecular FormulaC19H26F4O4
Molecular Weight394.41 g/mol
Exact Mass394.18
IUPAC Name3-O-methyl 1-O-(4,4,5,5-tetrafluorohexyl) adamantane-1,3-dicarboxylate
SMILESCOC(=O)C12CC3CC(C1)CC(C(=O)OCCCC(F)(F)C(C)(F)F)(C3)C2
InChIInChI=1S/C19H26F4O4/c1-16(20,21)19(22,23)4-3-5-27-15(25)18-9-12-6-13(10-18)8-17(7-12,11-18)14(24)26-2/h12-13H,3-11H2,1-2H3
InChIKeyGKSBKFQTXZLKTQ-UHFFFAOYSA-N
XLogP4.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 1-O-(4,4,5,5-tetrafluorohexyl) adamantane-1,3-dicarboxylate?
The IUPAC name of 3-O-methyl 1-O-(4,4,5,5-tetrafluorohexyl) adamantane-1,3-dicarboxylate (CID 58568334) is 3-O-methyl 1-O-(4,4,5,5-tetrafluorohexyl) adamantane-1,3-dicarboxylate.
What is the SMILES notation for 3-O-methyl 1-O-(4,4,5,5-tetrafluorohexyl) adamantane-1,3-dicarboxylate?
The canonical SMILES for 3-O-methyl 1-O-(4,4,5,5-tetrafluorohexyl) adamantane-1,3-dicarboxylate is COC(=O)C12CC3CC(C1)CC(C(=O)OCCCC(F)(F)C(C)(F)F)(C3)C2.
What is the InChIKey of 3-O-methyl 1-O-(4,4,5,5-tetrafluorohexyl) adamantane-1,3-dicarboxylate?
The InChIKey is GKSBKFQTXZLKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F4O4/c1-16(20,21)19(22,23)4-3-5-27-15(25)18-9-12-6-13(10-18)8-17(7-12,11-18)14(24)26-2/h12-13H,3-11H2,1-2H3.
What are the key properties of 3-O-methyl 1-O-(4,4,5,5-tetrafluorohexyl) adamantane-1,3-dicarboxylate?
3-O-methyl 1-O-(4,4,5,5-tetrafluorohexyl) adamantane-1,3-dicarboxylate has a molecular weight of 394.41 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 1-O-(4,4,5,5-tetrafluorohexyl) adamantane-1,3-dicarboxylate is sourced from PubChem (CID 58568334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).