7-(5,5-dimethylhexan-3-yl)-2,4-bis(trifluoromethyl)bicyclo[3.3.1]nona-1(9),7-diene-2,4-diol

C19H26F6O2 — CID 91280846

IUPAC7-(5,5-dimethylhexan-3-yl)-2,4-bis(trifluoromethyl)bicyclo[3.3.1]nona-1(9),7-diene-2,4-diol
SMILESCCC(CC(C)(C)C)C1=CC2=CC(C1)C(O)(C(F)(F)F)CC2(O)C(F)(F)F
InChIInChI=1S/C19H26F6O2/c1-5-11(9-15(2,3)4)12-6-13-8-14(7-12)17(27,19(23,24)25)10-16(13,26)18(20,21)22/h6,8,11,14,26-27H,5,7,9-10H2,1-4H3
InChIKeyXYLBZLHLINCIBP-UHFFFAOYSA-N
MW400.40 g/mol
LogP5.31
Rot. Bonds3

About 7-(5,5-dimethylhexan-3-yl)-2,4-bis(trifluoromethyl)bicyclo[3.3.1]nona-1(9),7-diene-2,4-diol

7-(5,5-dimethylhexan-3-yl)-2,4-bis(trifluoromethyl)bicyclo[3.3.1]nona-1(9),7-diene-2,4-diol (PubChem CID 91280846) has the molecular formula C19H26F6O2 and a molecular weight of 400.40 g/mol. Its IUPAC name is 7-(5,5-dimethylhexan-3-yl)-2,4-bis(trifluoromethyl)bicyclo[3.3.1]nona-1(9),7-diene-2,4-diol.

Molecular Properties

Compound Name7-(5,5-dimethylhexan-3-yl)-2,4-bis(trifluoromethyl)bicyclo[3.3.1]nona-1(9),7-diene-2,4-diol
PubChem CID91280846
Molecular FormulaC19H26F6O2
Molecular Weight400.40 g/mol
Exact Mass400.18
IUPAC Name7-(5,5-dimethylhexan-3-yl)-2,4-bis(trifluoromethyl)bicyclo[3.3.1]nona-1(9),7-diene-2,4-diol
SMILESCCC(CC(C)(C)C)C1=CC2=CC(C1)C(O)(C(F)(F)F)CC2(O)C(F)(F)F
InChIInChI=1S/C19H26F6O2/c1-5-11(9-15(2,3)4)12-6-13-8-14(7-12)17(27,19(23,24)25)10-16(13,26)18(20,21)22/h6,8,11,14,26-27H,5,7,9-10H2,1-4H3
InChIKeyXYLBZLHLINCIBP-UHFFFAOYSA-N
XLogP5.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.40
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(5,5-dimethylhexan-3-yl)-2,4-bis(trifluoromethyl)bicyclo[3.3.1]nona-1(9),7-diene-2,4-diol?
The IUPAC name of 7-(5,5-dimethylhexan-3-yl)-2,4-bis(trifluoromethyl)bicyclo[3.3.1]nona-1(9),7-diene-2,4-diol (CID 91280846) is 7-(5,5-dimethylhexan-3-yl)-2,4-bis(trifluoromethyl)bicyclo[3.3.1]nona-1(9),7-diene-2,4-diol.
What is the SMILES notation for 7-(5,5-dimethylhexan-3-yl)-2,4-bis(trifluoromethyl)bicyclo[3.3.1]nona-1(9),7-diene-2,4-diol?
The canonical SMILES for 7-(5,5-dimethylhexan-3-yl)-2,4-bis(trifluoromethyl)bicyclo[3.3.1]nona-1(9),7-diene-2,4-diol is CCC(CC(C)(C)C)C1=CC2=CC(C1)C(O)(C(F)(F)F)CC2(O)C(F)(F)F.
What is the InChIKey of 7-(5,5-dimethylhexan-3-yl)-2,4-bis(trifluoromethyl)bicyclo[3.3.1]nona-1(9),7-diene-2,4-diol?
The InChIKey is XYLBZLHLINCIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F6O2/c1-5-11(9-15(2,3)4)12-6-13-8-14(7-12)17(27,19(23,24)25)10-16(13,26)18(20,21)22/h6,8,11,14,26-27H,5,7,9-10H2,1-4H3.
What are the key properties of 7-(5,5-dimethylhexan-3-yl)-2,4-bis(trifluoromethyl)bicyclo[3.3.1]nona-1(9),7-diene-2,4-diol?
7-(5,5-dimethylhexan-3-yl)-2,4-bis(trifluoromethyl)bicyclo[3.3.1]nona-1(9),7-diene-2,4-diol has a molecular weight of 400.40 g/mol, XLogP of 5.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5,5-dimethylhexan-3-yl)-2,4-bis(trifluoromethyl)bicyclo[3.3.1]nona-1(9),7-diene-2,4-diol is sourced from PubChem (CID 91280846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).