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

C12H22O — CID 76959240

IUPAC(1R,2R,4S)-2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC[C@]1(O)C(C)(C)[C@H]2CC[C@]1(C)C2
InChIInChI=1S/C12H22O/c1-5-12(13)10(2,3)9-6-7-11(12,4)8-9/h9,13H,5-8H2,1-4H3/t9-,11+,12-/m0/s1
InChIKeyKIPCKEJKGCXRGA-WCQGTBRESA-N
MW182.31 g/mol
LogP2.97
Rot. Bonds1

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

(1R,2R,4S)-2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 76959240) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is (1R,2R,4S)-2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2R,4S)-2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID76959240
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name(1R,2R,4S)-2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC[C@]1(O)C(C)(C)[C@H]2CC[C@]1(C)C2
InChIInChI=1S/C12H22O/c1-5-12(13)10(2,3)9-6-7-11(12,4)8-9/h9,13H,5-8H2,1-4H3/t9-,11+,12-/m0/s1
InChIKeyKIPCKEJKGCXRGA-WCQGTBRESA-N
XLogP2.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2R,4S)-2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol (CID 76959240) is (1R,2R,4S)-2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2R,4S)-2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2R,4S)-2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol is CC[C@]1(O)C(C)(C)[C@H]2CC[C@]1(C)C2.
What is the InChIKey of (1R,2R,4S)-2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is KIPCKEJKGCXRGA-WCQGTBRESA-N. The full InChI is InChI=1S/C12H22O/c1-5-12(13)10(2,3)9-6-7-11(12,4)8-9/h9,13H,5-8H2,1-4H3/t9-,11+,12-/m0/s1.
What are the key properties of (1R,2R,4S)-2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
(1R,2R,4S)-2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 182.31 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 76959240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).