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

C12H20O — CID 14811582

IUPAC(1R,2R,4S)-2-ethenyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESC=C[C@]1(O)C(C)(C)[C@H]2CC[C@]1(C)C2
InChIInChI=1S/C12H20O/c1-5-12(13)10(2,3)9-6-7-11(12,4)8-9/h5,9,13H,1,6-8H2,2-4H3/t9-,11+,12-/m0/s1
InChIKeyXTNARWAFRJKDHG-WCQGTBRESA-N
MW180.29 g/mol
LogP2.75
Rot. Bonds1

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

(1R,2R,4S)-2-ethenyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 14811582) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (1R,2R,4S)-2-ethenyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2R,4S)-2-ethenyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID14811582
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(1R,2R,4S)-2-ethenyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESC=C[C@]1(O)C(C)(C)[C@H]2CC[C@]1(C)C2
InChIInChI=1S/C12H20O/c1-5-12(13)10(2,3)9-6-7-11(12,4)8-9/h5,9,13H,1,6-8H2,2-4H3/t9-,11+,12-/m0/s1
InChIKeyXTNARWAFRJKDHG-WCQGTBRESA-N
XLogP2.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,3aS,4S,7aS)-5-ethenyl-1,3a,4,7a-tetramethyl-1,2,3,4,6,7-hexahydroinden-5-ol
CID 10966107
2,3-Dimethyl-3-(4-methyl-3-pentenyl)-2-norbornanol
CID 6429259
Pinguisenol
CID 11031463
Octahydro-5-vinyl-4,7-methano-1H-inden-5-ol
CID 114503
Exo-2-methyl-3-methylenebicyclo[2.2.1]heptan-2-ol
CID 67760064
3,3-Dimethyl-2-methylidenebicyclo[2.2.1]heptan-1-OL
CID 339872
(1R,2S,3R,4S)-2,3-dimethyl-3-(4-methylpent-3-enyl)bicyclo[2.2.1]heptan-2-ol
CID 10082297
Bicyclo[2.2.1]heptan-1-ol, 3,3-dimethyl-2-methylene-, (1R,4R)-
CID 11094821
(1R,2S,4S)-2-Methyl-3-methylidenebicyclo[2.2.1]heptan-2-ol
CID 162890626
Bicyclo[2.2.1]heptan-2-ol, 2-allyl-1,7,7-trimethyl-
CID 4918971
Vinylborneol
CID 14811557
(1R,2R,4R)-1,7,7-Trimethyl-2-(2-propen-1-yl)bicyclo(2.2.1)heptan-2-ol
CID 1506016

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-ethenyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2R,4S)-2-ethenyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol (CID 14811582) is (1R,2R,4S)-2-ethenyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2R,4S)-2-ethenyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2R,4S)-2-ethenyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol is C=C[C@]1(O)C(C)(C)[C@H]2CC[C@]1(C)C2.
What is the InChIKey of (1R,2R,4S)-2-ethenyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is XTNARWAFRJKDHG-WCQGTBRESA-N. The full InChI is InChI=1S/C12H20O/c1-5-12(13)10(2,3)9-6-7-11(12,4)8-9/h5,9,13H,1,6-8H2,2-4H3/t9-,11+,12-/m0/s1.
What are the key properties of (1R,2R,4S)-2-ethenyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
(1R,2R,4S)-2-ethenyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 180.29 g/mol, XLogP of 2.75, 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-ethenyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 14811582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).