(2-methyl-2-adamantyl) 4-(2,2-difluoropropanoyloxy)butanoate

C18H26F2O4 — CID 58143133

IUPAC(2-methyl-2-adamantyl) 4-(2,2-difluoropropanoyloxy)butanoate
SMILESCC(F)(F)C(=O)OCCCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H26F2O4/c1-17(13-7-11-6-12(9-13)10-14(17)8-11)24-15(21)4-3-5-23-16(22)18(2,19)20/h11-14H,3-10H2,1-2H3
InChIKeyJBSOBEONXLNLFZ-UHFFFAOYSA-N
MW344.40 g/mol
LogP3.72
Rot. Bonds6

About (2-methyl-2-adamantyl) 4-(2,2-difluoropropanoyloxy)butanoate

(2-methyl-2-adamantyl) 4-(2,2-difluoropropanoyloxy)butanoate (PubChem CID 58143133) has the molecular formula C18H26F2O4 and a molecular weight of 344.40 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 4-(2,2-difluoropropanoyloxy)butanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 4-(2,2-difluoropropanoyloxy)butanoate
PubChem CID58143133
Molecular FormulaC18H26F2O4
Molecular Weight344.40 g/mol
Exact Mass344.18
IUPAC Name(2-methyl-2-adamantyl) 4-(2,2-difluoropropanoyloxy)butanoate
SMILESCC(F)(F)C(=O)OCCCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H26F2O4/c1-17(13-7-11-6-12(9-13)10-14(17)8-11)24-15(21)4-3-5-23-16(22)18(2,19)20/h11-14H,3-10H2,1-2H3
InChIKeyJBSOBEONXLNLFZ-UHFFFAOYSA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-methyl-2-adamantyl) 4-(2,2-difluoropropanoyloxy)butanoate 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 (2-methyl-2-adamantyl) 4-(2,2-difluoropropanoyloxy)butanoate?
The IUPAC name of (2-methyl-2-adamantyl) 4-(2,2-difluoropropanoyloxy)butanoate (CID 58143133) is (2-methyl-2-adamantyl) 4-(2,2-difluoropropanoyloxy)butanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 4-(2,2-difluoropropanoyloxy)butanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 4-(2,2-difluoropropanoyloxy)butanoate is CC(F)(F)C(=O)OCCCC(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 4-(2,2-difluoropropanoyloxy)butanoate?
The InChIKey is JBSOBEONXLNLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2O4/c1-17(13-7-11-6-12(9-13)10-14(17)8-11)24-15(21)4-3-5-23-16(22)18(2,19)20/h11-14H,3-10H2,1-2H3.
What are the key properties of (2-methyl-2-adamantyl) 4-(2,2-difluoropropanoyloxy)butanoate?
(2-methyl-2-adamantyl) 4-(2,2-difluoropropanoyloxy)butanoate has a molecular weight of 344.40 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 4-(2,2-difluoropropanoyloxy)butanoate is sourced from PubChem (CID 58143133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).