5-tert-butyl-5-fluoro-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,6a-hexahydro-1H-pentalene

C16H29FO — CID 139315703

IUPAC5-tert-butyl-5-fluoro-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,6a-hexahydro-1H-pentalene
SMILESCC(C)(C)OC1CC2CC(F)(C(C)(C)C)CC2C1
InChIInChI=1S/C16H29FO/c1-14(2,3)16(17)9-11-7-13(8-12(11)10-16)18-15(4,5)6/h11-13H,7-10H2,1-6H3
InChIKeyYYPLNUDGBGFTMX-UHFFFAOYSA-N
MW256.40 g/mol
LogP4.74
Rot. Bonds1

About 5-tert-butyl-5-fluoro-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,6a-hexahydro-1H-pentalene

5-tert-butyl-5-fluoro-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,6a-hexahydro-1H-pentalene (PubChem CID 139315703) has the molecular formula C16H29FO and a molecular weight of 256.40 g/mol. Its IUPAC name is 5-tert-butyl-5-fluoro-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,6a-hexahydro-1H-pentalene.

Molecular Properties

Compound Name5-tert-butyl-5-fluoro-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,6a-hexahydro-1H-pentalene
PubChem CID139315703
Molecular FormulaC16H29FO
Molecular Weight256.40 g/mol
Exact Mass256.22
IUPAC Name5-tert-butyl-5-fluoro-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,6a-hexahydro-1H-pentalene
SMILESCC(C)(C)OC1CC2CC(F)(C(C)(C)C)CC2C1
InChIInChI=1S/C16H29FO/c1-14(2,3)16(17)9-11-7-13(8-12(11)10-16)18-15(4,5)6/h11-13H,7-10H2,1-6H3
InChIKeyYYPLNUDGBGFTMX-UHFFFAOYSA-N
XLogP4.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.40
LogP ≤ 54.74
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-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
The IUPAC name of 5-tert-butyl-5-fluoro-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,6a-hexahydro-1H-pentalene (CID 139315703) is 5-tert-butyl-5-fluoro-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,6a-hexahydro-1H-pentalene.
What is the SMILES notation for 5-tert-butyl-5-fluoro-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
The canonical SMILES for 5-tert-butyl-5-fluoro-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,6a-hexahydro-1H-pentalene is CC(C)(C)OC1CC2CC(F)(C(C)(C)C)CC2C1.
What is the InChIKey of 5-tert-butyl-5-fluoro-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
The InChIKey is YYPLNUDGBGFTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29FO/c1-14(2,3)16(17)9-11-7-13(8-12(11)10-16)18-15(4,5)6/h11-13H,7-10H2,1-6H3.
What are the key properties of 5-tert-butyl-5-fluoro-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
5-tert-butyl-5-fluoro-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,6a-hexahydro-1H-pentalene has a molecular weight of 256.40 g/mol, XLogP of 4.74, 1 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-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,6a-hexahydro-1H-pentalene is sourced from PubChem (CID 139315703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).