3-O-methyl 1-O-(3,3,4,4-tetrafluoropentyl) adamantane-1,3-dicarboxylate

C18H24F4O4 — CID 58568305

IUPAC3-O-methyl 1-O-(3,3,4,4-tetrafluoropentyl) adamantane-1,3-dicarboxylate
SMILESCOC(=O)C12CC3CC(C1)CC(C(=O)OCCC(F)(F)C(C)(F)F)(C3)C2
InChIInChI=1S/C18H24F4O4/c1-15(19,20)18(21,22)3-4-26-14(24)17-8-11-5-12(9-17)7-16(6-11,10-17)13(23)25-2/h11-12H,3-10H2,1-2H3
InChIKeyDFVWCUKMVSTYGV-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.97
Rot. Bonds6

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

3-O-methyl 1-O-(3,3,4,4-tetrafluoropentyl) adamantane-1,3-dicarboxylate (PubChem CID 58568305) has the molecular formula C18H24F4O4 and a molecular weight of 380.38 g/mol. Its IUPAC name is 3-O-methyl 1-O-(3,3,4,4-tetrafluoropentyl) adamantane-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 1-O-(3,3,4,4-tetrafluoropentyl) adamantane-1,3-dicarboxylate
PubChem CID58568305
Molecular FormulaC18H24F4O4
Molecular Weight380.38 g/mol
Exact Mass380.16
IUPAC Name3-O-methyl 1-O-(3,3,4,4-tetrafluoropentyl) adamantane-1,3-dicarboxylate
SMILESCOC(=O)C12CC3CC(C1)CC(C(=O)OCCC(F)(F)C(C)(F)F)(C3)C2
InChIInChI=1S/C18H24F4O4/c1-15(19,20)18(21,22)3-4-26-14(24)17-8-11-5-12(9-17)7-16(6-11,10-17)13(23)25-2/h11-12H,3-10H2,1-2H3
InChIKeyDFVWCUKMVSTYGV-UHFFFAOYSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-O-methyl 1-O-(3,3,4,4-tetrafluoropentyl) adamantane-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 1-O-(3,3,4,4-tetrafluoropentyl) adamantane-1,3-dicarboxylate?
The IUPAC name of 3-O-methyl 1-O-(3,3,4,4-tetrafluoropentyl) adamantane-1,3-dicarboxylate (CID 58568305) is 3-O-methyl 1-O-(3,3,4,4-tetrafluoropentyl) adamantane-1,3-dicarboxylate.
What is the SMILES notation for 3-O-methyl 1-O-(3,3,4,4-tetrafluoropentyl) adamantane-1,3-dicarboxylate?
The canonical SMILES for 3-O-methyl 1-O-(3,3,4,4-tetrafluoropentyl) adamantane-1,3-dicarboxylate is COC(=O)C12CC3CC(C1)CC(C(=O)OCCC(F)(F)C(C)(F)F)(C3)C2.
What is the InChIKey of 3-O-methyl 1-O-(3,3,4,4-tetrafluoropentyl) adamantane-1,3-dicarboxylate?
The InChIKey is DFVWCUKMVSTYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F4O4/c1-15(19,20)18(21,22)3-4-26-14(24)17-8-11-5-12(9-17)7-16(6-11,10-17)13(23)25-2/h11-12H,3-10H2,1-2H3.
What are the key properties of 3-O-methyl 1-O-(3,3,4,4-tetrafluoropentyl) adamantane-1,3-dicarboxylate?
3-O-methyl 1-O-(3,3,4,4-tetrafluoropentyl) adamantane-1,3-dicarboxylate has a molecular weight of 380.38 g/mol, XLogP of 3.97, 6 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-(3,3,4,4-tetrafluoropentyl) adamantane-1,3-dicarboxylate is sourced from PubChem (CID 58568305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).