3-[2,2-dimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate

C23H28F3O4- — CID 170686152

IUPAC3-[2,2-dimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate
SMILESCC(C)(C)C(Oc1cc(C(=O)[O-])ccc1C(F)(F)F)OC1CC2CC1C1CCCC21
InChIInChI=1S/C23H29F3O4/c1-22(2,3)21(29-18-11-13-9-16(18)15-6-4-5-14(13)15)30-19-10-12(20(27)28)7-8-17(19)23(24,25)26/h7-8,10,13-16,18,21H,4-6,9,11H2,1-3H3,(H,27,28)/p-1
InChIKeyOVELNUVOVCCTDZ-UHFFFAOYSA-M
MW425.47 g/mol
LogP4.66
Rot. Bonds5

About 3-[2,2-dimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate

3-[2,2-dimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate (PubChem CID 170686152) has the molecular formula C23H28F3O4- and a molecular weight of 425.47 g/mol. Its IUPAC name is 3-[2,2-dimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name3-[2,2-dimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate
PubChem CID170686152
Molecular FormulaC23H28F3O4-
Molecular Weight425.47 g/mol
Exact Mass425.19
IUPAC Name3-[2,2-dimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate
SMILESCC(C)(C)C(Oc1cc(C(=O)[O-])ccc1C(F)(F)F)OC1CC2CC1C1CCCC21
InChIInChI=1S/C23H29F3O4/c1-22(2,3)21(29-18-11-13-9-16(18)15-6-4-5-14(13)15)30-19-10-12(20(27)28)7-8-17(19)23(24,25)26/h7-8,10,13-16,18,21H,4-6,9,11H2,1-3H3,(H,27,28)/p-1
InChIKeyOVELNUVOVCCTDZ-UHFFFAOYSA-M
XLogP4.66
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[2,2-dimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate with MolForge

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Related Compounds

[3-(Trifluoromethyl)phenyl] 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 68211725
[5,5,5-Trifluoro-2-[4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethoxy]phenyl]pentan-2-yl] 2-methylprop-2-enoate
CID 90369638
(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 4-fluoro-3-methoxybenzoate
CID 134463754
(1,7-Dimethyl-2-bicyclo[2.2.1]heptanyl) 4-fluoro-3-methoxybenzoate
CID 134467380
3-Cyclohexyl-2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoic acid
CID 156383506
2,2-Difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoic acid
CID 156383525
2,2-Difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypentanoic acid
CID 156383558
2,2-difluoro-3-[4-[2-methyl-1-[[(1R)-8-tricyclo[5.2.1.02,6]decanyl]oxy]propoxy]benzoyl]oxy-3-phenylpropanoic acid
CID 156383759
2,2-Difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxypentanoic acid
CID 156384005
2,2-difluoro-4-methyl-3-[4-[[(1R)-8-methyl-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyloxy]benzoyl]oxypentanoic acid
CID 156384022
3-[4-[(8-Ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684582
3-Cyclohexyl-2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate
CID 156684592

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate?
The IUPAC name of 3-[2,2-dimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate (CID 170686152) is 3-[2,2-dimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate.
What is the SMILES notation for 3-[2,2-dimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate?
The canonical SMILES for 3-[2,2-dimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate is CC(C)(C)C(Oc1cc(C(=O)[O-])ccc1C(F)(F)F)OC1CC2CC1C1CCCC21.
What is the InChIKey of 3-[2,2-dimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate?
The InChIKey is OVELNUVOVCCTDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H29F3O4/c1-22(2,3)21(29-18-11-13-9-16(18)15-6-4-5-14(13)15)30-19-10-12(20(27)28)7-8-17(19)23(24,25)26/h7-8,10,13-16,18,21H,4-6,9,11H2,1-3H3,(H,27,28)/p-1.
What are the key properties of 3-[2,2-dimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate?
3-[2,2-dimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate has a molecular weight of 425.47 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 170686152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).