5-tert-butyl-5-fluoro-2-pentan-2-yloxy-2,3,3a,4,6,6a-hexahydro-1H-pentalene

C17H31FO — CID 139315657

IUPAC5-tert-butyl-5-fluoro-2-pentan-2-yloxy-2,3,3a,4,6,6a-hexahydro-1H-pentalene
SMILESCCCC(C)OC1CC2CC(F)(C(C)(C)C)CC2C1
InChIInChI=1S/C17H31FO/c1-6-7-12(2)19-15-8-13-10-17(18,16(3,4)5)11-14(13)9-15/h12-15H,6-11H2,1-5H3
InChIKeyCXINIKSZBRJBFY-UHFFFAOYSA-N
MW270.43 g/mol
LogP5.13
Rot. Bonds4

About 5-tert-butyl-5-fluoro-2-pentan-2-yloxy-2,3,3a,4,6,6a-hexahydro-1H-pentalene

5-tert-butyl-5-fluoro-2-pentan-2-yloxy-2,3,3a,4,6,6a-hexahydro-1H-pentalene (PubChem CID 139315657) has the molecular formula C17H31FO and a molecular weight of 270.43 g/mol. Its IUPAC name is 5-tert-butyl-5-fluoro-2-pentan-2-yloxy-2,3,3a,4,6,6a-hexahydro-1H-pentalene.

Molecular Properties

Compound Name5-tert-butyl-5-fluoro-2-pentan-2-yloxy-2,3,3a,4,6,6a-hexahydro-1H-pentalene
PubChem CID139315657
Molecular FormulaC17H31FO
Molecular Weight270.43 g/mol
Exact Mass270.24
IUPAC Name5-tert-butyl-5-fluoro-2-pentan-2-yloxy-2,3,3a,4,6,6a-hexahydro-1H-pentalene
SMILESCCCC(C)OC1CC2CC(F)(C(C)(C)C)CC2C1
InChIInChI=1S/C17H31FO/c1-6-7-12(2)19-15-8-13-10-17(18,16(3,4)5)11-14(13)9-15/h12-15H,6-11H2,1-5H3
InChIKeyCXINIKSZBRJBFY-UHFFFAOYSA-N
XLogP5.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.43
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-5-fluoro-2-pentan-2-yloxy-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
The IUPAC name of 5-tert-butyl-5-fluoro-2-pentan-2-yloxy-2,3,3a,4,6,6a-hexahydro-1H-pentalene (CID 139315657) is 5-tert-butyl-5-fluoro-2-pentan-2-yloxy-2,3,3a,4,6,6a-hexahydro-1H-pentalene.
What is the SMILES notation for 5-tert-butyl-5-fluoro-2-pentan-2-yloxy-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
The canonical SMILES for 5-tert-butyl-5-fluoro-2-pentan-2-yloxy-2,3,3a,4,6,6a-hexahydro-1H-pentalene is CCCC(C)OC1CC2CC(F)(C(C)(C)C)CC2C1.
What is the InChIKey of 5-tert-butyl-5-fluoro-2-pentan-2-yloxy-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
The InChIKey is CXINIKSZBRJBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31FO/c1-6-7-12(2)19-15-8-13-10-17(18,16(3,4)5)11-14(13)9-15/h12-15H,6-11H2,1-5H3.
What are the key properties of 5-tert-butyl-5-fluoro-2-pentan-2-yloxy-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
5-tert-butyl-5-fluoro-2-pentan-2-yloxy-2,3,3a,4,6,6a-hexahydro-1H-pentalene has a molecular weight of 270.43 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-5-fluoro-2-pentan-2-yloxy-2,3,3a,4,6,6a-hexahydro-1H-pentalene is sourced from PubChem (CID 139315657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).