methyl 2,2-dimethylbutanoate;4-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane

C27H42F6O3 — CID 91411190

IUPACmethyl 2,2-dimethylbutanoate;4-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCC(C)(C)OC(CC1CC2CC1C1C3CCC(C3)C21)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC
InChIInChI=1S/C20H28F6O.C7H14O2/c1-17(2,3)27-18(19(21,22)23,20(24,25)26)9-13-7-12-8-14(13)16-11-5-4-10(6-11)15(12)16;1-5-7(2,3)6(8)9-4/h10-16H,4-9H2,1-3H3;5H2,1-4H3
InChIKeyUNEMZYCFCFAZCM-UHFFFAOYSA-N
MW528.62 g/mol
LogP7.97
Rot. Bonds5

About methyl 2,2-dimethylbutanoate;4-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane

methyl 2,2-dimethylbutanoate;4-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane (PubChem CID 91411190) has the molecular formula C27H42F6O3 and a molecular weight of 528.62 g/mol. Its IUPAC name is methyl 2,2-dimethylbutanoate;4-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane.

Molecular Properties

Compound Namemethyl 2,2-dimethylbutanoate;4-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
PubChem CID91411190
Molecular FormulaC27H42F6O3
Molecular Weight528.62 g/mol
Exact Mass528.30
IUPAC Namemethyl 2,2-dimethylbutanoate;4-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCC(C)(C)OC(CC1CC2CC1C1C3CCC(C3)C21)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC
InChIInChI=1S/C20H28F6O.C7H14O2/c1-17(2,3)27-18(19(21,22)23,20(24,25)26)9-13-7-12-8-14(13)16-11-5-4-10(6-11)15(12)16;1-5-7(2,3)6(8)9-4/h10-16H,4-9H2,1-3H3;5H2,1-4H3
InChIKeyUNEMZYCFCFAZCM-UHFFFAOYSA-N
XLogP7.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze methyl 2,2-dimethylbutanoate;4-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethylbutanoate;4-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
The IUPAC name of methyl 2,2-dimethylbutanoate;4-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane (CID 91411190) is methyl 2,2-dimethylbutanoate;4-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane.
What is the SMILES notation for methyl 2,2-dimethylbutanoate;4-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
The canonical SMILES for methyl 2,2-dimethylbutanoate;4-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane is CC(C)(C)OC(CC1CC2CC1C1C3CCC(C3)C21)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC.
What is the InChIKey of methyl 2,2-dimethylbutanoate;4-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
The InChIKey is UNEMZYCFCFAZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F6O.C7H14O2/c1-17(2,3)27-18(19(21,22)23,20(24,25)26)9-13-7-12-8-14(13)16-11-5-4-10(6-11)15(12)16;1-5-7(2,3)6(8)9-4/h10-16H,4-9H2,1-3H3;5H2,1-4H3.
What are the key properties of methyl 2,2-dimethylbutanoate;4-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
methyl 2,2-dimethylbutanoate;4-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane has a molecular weight of 528.62 g/mol, XLogP of 7.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethylbutanoate;4-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane is sourced from PubChem (CID 91411190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).