3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate

C25H31F2O5- — CID 156684582

IUPAC3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate
SMILESCCC1(Oc2ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc2)CC2CC1C1CCCC21
InChIInChI=1S/C25H32F2O5/c1-4-24(13-16-12-20(24)19-7-5-6-18(16)19)32-17-10-8-15(9-11-17)22(28)31-21(14(2)3)25(26,27)23(29)30/h8-11,14,16,18-21H,4-7,12-13H2,1-3H3,(H,29,30)/p-1
InChIKeyYEUHHLGGGIPQFE-UHFFFAOYSA-M
MW449.51 g/mol
LogP4.24
Rot. Bonds8

About 3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate

3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate (PubChem CID 156684582) has the molecular formula C25H31F2O5- and a molecular weight of 449.51 g/mol. Its IUPAC name is 3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate.

Molecular Properties

Compound Name3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate
PubChem CID156684582
Molecular FormulaC25H31F2O5-
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate
SMILESCCC1(Oc2ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc2)CC2CC1C1CCCC21
InChIInChI=1S/C25H32F2O5/c1-4-24(13-16-12-20(24)19-7-5-6-18(16)19)32-17-10-8-15(9-11-17)22(28)31-21(14(2)3)25(26,27)23(29)30/h8-11,14,16,18-21H,4-7,12-13H2,1-3H3,(H,29,30)/p-1
InChIKeyYEUHHLGGGIPQFE-UHFFFAOYSA-M
XLogP4.24
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate 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-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate?
The IUPAC name of 3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate (CID 156684582) is 3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate.
What is the SMILES notation for 3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate?
The canonical SMILES for 3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate is CCC1(Oc2ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc2)CC2CC1C1CCCC21.
What is the InChIKey of 3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate?
The InChIKey is YEUHHLGGGIPQFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H32F2O5/c1-4-24(13-16-12-20(24)19-7-5-6-18(16)19)32-17-10-8-15(9-11-17)22(28)31-21(14(2)3)25(26,27)23(29)30/h8-11,14,16,18-21H,4-7,12-13H2,1-3H3,(H,29,30)/p-1.
What are the key properties of 3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate?
3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate has a molecular weight of 449.51 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate is sourced from PubChem (CID 156684582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).