2-methyl-3-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]butanedioic acid

C22H28F6O5 — CID 23542954

IUPAC2-methyl-3-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]butanedioic acid
SMILESCC(C(=O)O)C(C(=O)O)C1C(C)C2CC1C1C3CC(CC3CC(O)(C(F)(F)F)C(F)(F)F)C21
InChIInChI=1S/C22H28F6O5/c1-7-11-5-13(14(7)15(19(31)32)8(2)18(29)30)17-12-4-9(16(11)17)3-10(12)6-20(33,21(23,24)25)22(26,27)28/h7-17,33H,3-6H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyNTZVIDLBXFPGLG-UHFFFAOYSA-N
MW486.45 g/mol
LogP4.44
Rot. Bonds6

About 2-methyl-3-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]butanedioic acid

2-methyl-3-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]butanedioic acid (PubChem CID 23542954) has the molecular formula C22H28F6O5 and a molecular weight of 486.45 g/mol. Its IUPAC name is 2-methyl-3-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]butanedioic acid.

Molecular Properties

Compound Name2-methyl-3-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]butanedioic acid
PubChem CID23542954
Molecular FormulaC22H28F6O5
Molecular Weight486.45 g/mol
Exact Mass486.18
IUPAC Name2-methyl-3-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]butanedioic acid
SMILESCC(C(=O)O)C(C(=O)O)C1C(C)C2CC1C1C3CC(CC3CC(O)(C(F)(F)F)C(F)(F)F)C21
InChIInChI=1S/C22H28F6O5/c1-7-11-5-13(14(7)15(19(31)32)8(2)18(29)30)17-12-4-9(16(11)17)3-10(12)6-20(33,21(23,24)25)22(26,27)28/h7-17,33H,3-6H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyNTZVIDLBXFPGLG-UHFFFAOYSA-N
XLogP4.44
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]butanedioic acid?
The IUPAC name of 2-methyl-3-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]butanedioic acid (CID 23542954) is 2-methyl-3-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]butanedioic acid.
What is the SMILES notation for 2-methyl-3-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]butanedioic acid?
The canonical SMILES for 2-methyl-3-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]butanedioic acid is CC(C(=O)O)C(C(=O)O)C1C(C)C2CC1C1C3CC(CC3CC(O)(C(F)(F)F)C(F)(F)F)C21.
What is the InChIKey of 2-methyl-3-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]butanedioic acid?
The InChIKey is NTZVIDLBXFPGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F6O5/c1-7-11-5-13(14(7)15(19(31)32)8(2)18(29)30)17-12-4-9(16(11)17)3-10(12)6-20(33,21(23,24)25)22(26,27)28/h7-17,33H,3-6H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2-methyl-3-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]butanedioic acid?
2-methyl-3-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]butanedioic acid has a molecular weight of 486.45 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]butanedioic acid is sourced from PubChem (CID 23542954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).