[1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] 2,2-dimethylpropanoate

C21H28F6O2 — CID 58861632

IUPAC[1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(CC1CC2CC1C1C3CCC(C3)C21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H28F6O2/c1-18(2,3)17(28)29-19(20(22,23)24,21(25,26)27)9-13-7-12-8-14(13)16-11-5-4-10(6-11)15(12)16/h10-16H,4-9H2,1-3H3
InChIKeyUUCSGIRMEBTGMZ-UHFFFAOYSA-N
MW426.44 g/mol
LogP6.15
Rot. Bonds3

About [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] 2,2-dimethylpropanoate

[1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] 2,2-dimethylpropanoate (PubChem CID 58861632) has the molecular formula C21H28F6O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] 2,2-dimethylpropanoate
PubChem CID58861632
Molecular FormulaC21H28F6O2
Molecular Weight426.44 g/mol
Exact Mass426.20
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(CC1CC2CC1C1C3CCC(C3)C21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H28F6O2/c1-18(2,3)17(28)29-19(20(22,23)24,21(25,26)27)9-13-7-12-8-14(13)16-11-5-4-10(6-11)15(12)16/h10-16H,4-9H2,1-3H3
InChIKeyUUCSGIRMEBTGMZ-UHFFFAOYSA-N
XLogP6.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] 2,2-dimethylpropanoate (CID 58861632) is [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC(CC1CC2CC1C1C3CCC(C3)C21)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is UUCSGIRMEBTGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F6O2/c1-18(2,3)17(28)29-19(20(22,23)24,21(25,26)27)9-13-7-12-8-14(13)16-11-5-4-10(6-11)15(12)16/h10-16H,4-9H2,1-3H3.
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] 2,2-dimethylpropanoate?
[1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 426.44 g/mol, XLogP of 6.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58861632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).