tert-butyl 2-[(1S,2R,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetate

C16H28O3 — CID 177401980

IUPACtert-butyl 2-[(1S,2R,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetate
SMILESC=C[C@@]1(C)CCC[C@](C)(O)[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C16H28O3/c1-7-15(5)9-8-10-16(6,18)12(15)11-13(17)19-14(2,3)4/h7,12,18H,1,8-11H2,2-6H3/t12-,15-,16-/m0/s1
InChIKeyLLSJIDWIOZMLGW-RCBQFDQVSA-N
MW268.40 g/mol
LogP3.46
Rot. Bonds3

About tert-butyl 2-[(1S,2R,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetate

tert-butyl 2-[(1S,2R,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetate (PubChem CID 177401980) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is tert-butyl 2-[(1S,2R,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,2R,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetate
PubChem CID177401980
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Nametert-butyl 2-[(1S,2R,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetate
SMILESC=C[C@@]1(C)CCC[C@](C)(O)[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C16H28O3/c1-7-15(5)9-8-10-16(6,18)12(15)11-13(17)19-14(2,3)4/h7,12,18H,1,8-11H2,2-6H3/t12-,15-,16-/m0/s1
InChIKeyLLSJIDWIOZMLGW-RCBQFDQVSA-N
XLogP3.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,2R,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[(1S,2R,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetate (CID 177401980) is tert-butyl 2-[(1S,2R,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S,2R,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[(1S,2R,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetate is C=C[C@@]1(C)CCC[C@](C)(O)[C@H]1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(1S,2R,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetate?
The InChIKey is LLSJIDWIOZMLGW-RCBQFDQVSA-N. The full InChI is InChI=1S/C16H28O3/c1-7-15(5)9-8-10-16(6,18)12(15)11-13(17)19-14(2,3)4/h7,12,18H,1,8-11H2,2-6H3/t12-,15-,16-/m0/s1.
What are the key properties of tert-butyl 2-[(1S,2R,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetate?
tert-butyl 2-[(1S,2R,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetate has a molecular weight of 268.40 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,2R,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetate is sourced from PubChem (CID 177401980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).