(1R,2S,4S)-2-tert-butyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

C14H26O — CID 101234251

IUPAC(1R,2S,4S)-2-tert-butyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC(C)(C)[C@@]1(O)C(C)(C)[C@H]2CC[C@]1(C)C2
InChIInChI=1S/C14H26O/c1-11(2,3)14(15)12(4,5)10-7-8-13(14,6)9-10/h10,15H,7-9H2,1-6H3/t10-,13+,14+/m0/s1
InChIKeyYNTLYYGZNJYLPW-ZLKJLUDKSA-N
MW210.36 g/mol
LogP3.61
Rot. Bonds

About (1R,2S,4S)-2-tert-butyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

(1R,2S,4S)-2-tert-butyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 101234251) has the molecular formula C14H26O and a molecular weight of 210.36 g/mol. Its IUPAC name is (1R,2S,4S)-2-tert-butyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2S,4S)-2-tert-butyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID101234251
Molecular FormulaC14H26O
Molecular Weight210.36 g/mol
Exact Mass210.20
IUPAC Name(1R,2S,4S)-2-tert-butyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC(C)(C)[C@@]1(O)C(C)(C)[C@H]2CC[C@]1(C)C2
InChIInChI=1S/C14H26O/c1-11(2,3)14(15)12(4,5)10-7-8-13(14,6)9-10/h10,15H,7-9H2,1-6H3/t10-,13+,14+/m0/s1
InChIKeyYNTLYYGZNJYLPW-ZLKJLUDKSA-N
XLogP3.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-2-tert-butyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2S,4S)-2-tert-butyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol (CID 101234251) is (1R,2S,4S)-2-tert-butyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2S,4S)-2-tert-butyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2S,4S)-2-tert-butyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol is CC(C)(C)[C@@]1(O)C(C)(C)[C@H]2CC[C@]1(C)C2.
What is the InChIKey of (1R,2S,4S)-2-tert-butyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is YNTLYYGZNJYLPW-ZLKJLUDKSA-N. The full InChI is InChI=1S/C14H26O/c1-11(2,3)14(15)12(4,5)10-7-8-13(14,6)9-10/h10,15H,7-9H2,1-6H3/t10-,13+,14+/m0/s1.
What are the key properties of (1R,2S,4S)-2-tert-butyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
(1R,2S,4S)-2-tert-butyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 210.36 g/mol, XLogP of 3.61, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-2-tert-butyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 101234251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).