tert-butyl 2-[(1R,2R,6R)-2-ethenyl-1-hydroxy-2,6-dimethylcyclohexyl]acetate;3-ethenyl-2-ethyl-1,3-dimethylcyclohexene

C28H48O3 — CID 161411009

IUPACtert-butyl 2-[(1R,2R,6R)-2-ethenyl-1-hydroxy-2,6-dimethylcyclohexyl]acetate;3-ethenyl-2-ethyl-1,3-dimethylcyclohexene
SMILESC=CC1(C)CCCC(C)=C1CC.C=C[C@@]1(C)CCC[C@@H](C)[C@]1(O)CC(=O)OC(C)(C)C
InChIInChI=1S/C16H28O3.C12H20/c1-7-15(6)10-8-9-12(2)16(15,18)11-13(17)19-14(3,4)5;1-5-11-10(3)8-7-9-12(11,4)6-2/h7,12,18H,1,8-11H2,2-6H3;6H,2,5,7-9H2,1,3-4H3/t12-,15+,16-;/m1./s1
InChIKeyVVLSXVVTVAFKFM-YHOVMROISA-N
MW432.69 g/mol
LogP7.55
Rot. Bonds5

About tert-butyl 2-[(1R,2R,6R)-2-ethenyl-1-hydroxy-2,6-dimethylcyclohexyl]acetate;3-ethenyl-2-ethyl-1,3-dimethylcyclohexene

tert-butyl 2-[(1R,2R,6R)-2-ethenyl-1-hydroxy-2,6-dimethylcyclohexyl]acetate;3-ethenyl-2-ethyl-1,3-dimethylcyclohexene (PubChem CID 161411009) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is tert-butyl 2-[(1R,2R,6R)-2-ethenyl-1-hydroxy-2,6-dimethylcyclohexyl]acetate;3-ethenyl-2-ethyl-1,3-dimethylcyclohexene.

Molecular Properties

Compound Nametert-butyl 2-[(1R,2R,6R)-2-ethenyl-1-hydroxy-2,6-dimethylcyclohexyl]acetate;3-ethenyl-2-ethyl-1,3-dimethylcyclohexene
PubChem CID161411009
Molecular FormulaC28H48O3
Molecular Weight432.69 g/mol
Exact Mass432.36
IUPAC Nametert-butyl 2-[(1R,2R,6R)-2-ethenyl-1-hydroxy-2,6-dimethylcyclohexyl]acetate;3-ethenyl-2-ethyl-1,3-dimethylcyclohexene
SMILESC=CC1(C)CCCC(C)=C1CC.C=C[C@@]1(C)CCC[C@@H](C)[C@]1(O)CC(=O)OC(C)(C)C
InChIInChI=1S/C16H28O3.C12H20/c1-7-15(6)10-8-9-12(2)16(15,18)11-13(17)19-14(3,4)5;1-5-11-10(3)8-7-9-12(11,4)6-2/h7,12,18H,1,8-11H2,2-6H3;6H,2,5,7-9H2,1,3-4H3/t12-,15+,16-;/m1./s1
InChIKeyVVLSXVVTVAFKFM-YHOVMROISA-N
XLogP7.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(1R,2R,6R)-2-ethenyl-1-hydroxy-2,6-dimethylcyclohexyl]acetate;3-ethenyl-2-ethyl-1,3-dimethylcyclohexene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,2R,6R)-2-ethenyl-1-hydroxy-2,6-dimethylcyclohexyl]acetate;3-ethenyl-2-ethyl-1,3-dimethylcyclohexene?
The IUPAC name of tert-butyl 2-[(1R,2R,6R)-2-ethenyl-1-hydroxy-2,6-dimethylcyclohexyl]acetate;3-ethenyl-2-ethyl-1,3-dimethylcyclohexene (CID 161411009) is tert-butyl 2-[(1R,2R,6R)-2-ethenyl-1-hydroxy-2,6-dimethylcyclohexyl]acetate;3-ethenyl-2-ethyl-1,3-dimethylcyclohexene.
What is the SMILES notation for tert-butyl 2-[(1R,2R,6R)-2-ethenyl-1-hydroxy-2,6-dimethylcyclohexyl]acetate;3-ethenyl-2-ethyl-1,3-dimethylcyclohexene?
The canonical SMILES for tert-butyl 2-[(1R,2R,6R)-2-ethenyl-1-hydroxy-2,6-dimethylcyclohexyl]acetate;3-ethenyl-2-ethyl-1,3-dimethylcyclohexene is C=CC1(C)CCCC(C)=C1CC.C=C[C@@]1(C)CCC[C@@H](C)[C@]1(O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(1R,2R,6R)-2-ethenyl-1-hydroxy-2,6-dimethylcyclohexyl]acetate;3-ethenyl-2-ethyl-1,3-dimethylcyclohexene?
The InChIKey is VVLSXVVTVAFKFM-YHOVMROISA-N. The full InChI is InChI=1S/C16H28O3.C12H20/c1-7-15(6)10-8-9-12(2)16(15,18)11-13(17)19-14(3,4)5;1-5-11-10(3)8-7-9-12(11,4)6-2/h7,12,18H,1,8-11H2,2-6H3;6H,2,5,7-9H2,1,3-4H3/t12-,15+,16-;/m1./s1.
What are the key properties of tert-butyl 2-[(1R,2R,6R)-2-ethenyl-1-hydroxy-2,6-dimethylcyclohexyl]acetate;3-ethenyl-2-ethyl-1,3-dimethylcyclohexene?
tert-butyl 2-[(1R,2R,6R)-2-ethenyl-1-hydroxy-2,6-dimethylcyclohexyl]acetate;3-ethenyl-2-ethyl-1,3-dimethylcyclohexene has a molecular weight of 432.69 g/mol, XLogP of 7.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,2R,6R)-2-ethenyl-1-hydroxy-2,6-dimethylcyclohexyl]acetate;3-ethenyl-2-ethyl-1,3-dimethylcyclohexene is sourced from PubChem (CID 161411009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).