5-fluoro-5-(2-methylbutan-2-yl)-2-(2-methylpentan-2-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene

C19H35FO — CID 139315942

IUPAC5-fluoro-5-(2-methylbutan-2-yl)-2-(2-methylpentan-2-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene
SMILESCCCC(C)(C)OC1CC2CC(F)(C(C)(C)CC)CC2C1
InChIInChI=1S/C19H35FO/c1-7-9-18(5,6)21-16-10-14-12-19(20,13-15(14)11-16)17(3,4)8-2/h14-16H,7-13H2,1-6H3
InChIKeyFZNAKPUQZHRRMR-UHFFFAOYSA-N
MW298.49 g/mol
LogP5.91
Rot. Bonds6

About 5-fluoro-5-(2-methylbutan-2-yl)-2-(2-methylpentan-2-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene

5-fluoro-5-(2-methylbutan-2-yl)-2-(2-methylpentan-2-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene (PubChem CID 139315942) has the molecular formula C19H35FO and a molecular weight of 298.49 g/mol. Its IUPAC name is 5-fluoro-5-(2-methylbutan-2-yl)-2-(2-methylpentan-2-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene.

Molecular Properties

Compound Name5-fluoro-5-(2-methylbutan-2-yl)-2-(2-methylpentan-2-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene
PubChem CID139315942
Molecular FormulaC19H35FO
Molecular Weight298.49 g/mol
Exact Mass298.27
IUPAC Name5-fluoro-5-(2-methylbutan-2-yl)-2-(2-methylpentan-2-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene
SMILESCCCC(C)(C)OC1CC2CC(F)(C(C)(C)CC)CC2C1
InChIInChI=1S/C19H35FO/c1-7-9-18(5,6)21-16-10-14-12-19(20,13-15(14)11-16)17(3,4)8-2/h14-16H,7-13H2,1-6H3
InChIKeyFZNAKPUQZHRRMR-UHFFFAOYSA-N
XLogP5.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.49
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-5-(2-methylbutan-2-yl)-2-(2-methylpentan-2-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
The IUPAC name of 5-fluoro-5-(2-methylbutan-2-yl)-2-(2-methylpentan-2-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene (CID 139315942) is 5-fluoro-5-(2-methylbutan-2-yl)-2-(2-methylpentan-2-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene.
What is the SMILES notation for 5-fluoro-5-(2-methylbutan-2-yl)-2-(2-methylpentan-2-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
The canonical SMILES for 5-fluoro-5-(2-methylbutan-2-yl)-2-(2-methylpentan-2-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene is CCCC(C)(C)OC1CC2CC(F)(C(C)(C)CC)CC2C1.
What is the InChIKey of 5-fluoro-5-(2-methylbutan-2-yl)-2-(2-methylpentan-2-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
The InChIKey is FZNAKPUQZHRRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35FO/c1-7-9-18(5,6)21-16-10-14-12-19(20,13-15(14)11-16)17(3,4)8-2/h14-16H,7-13H2,1-6H3.
What are the key properties of 5-fluoro-5-(2-methylbutan-2-yl)-2-(2-methylpentan-2-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
5-fluoro-5-(2-methylbutan-2-yl)-2-(2-methylpentan-2-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene has a molecular weight of 298.49 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-5-(2-methylbutan-2-yl)-2-(2-methylpentan-2-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene is sourced from PubChem (CID 139315942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).