[(1S,2R)-1-ethenyl-2-methylcyclohexyl] acetate

C11H18O2 — CID 134900753

IUPAC[(1S,2R)-1-ethenyl-2-methylcyclohexyl] acetate
SMILESC=C[C@@]1(OC(C)=O)CCCC[C@H]1C
InChIInChI=1S/C11H18O2/c1-4-11(13-10(3)12)8-6-5-7-9(11)2/h4,9H,1,5-8H2,2-3H3/t9-,11-/m1/s1
InChIKeyNRABZRSEONIORB-MWLCHTKSSA-N
MW182.26 g/mol
LogP2.68
Rot. Bonds2

About [(1S,2R)-1-ethenyl-2-methylcyclohexyl] acetate

[(1S,2R)-1-ethenyl-2-methylcyclohexyl] acetate (PubChem CID 134900753) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is [(1S,2R)-1-ethenyl-2-methylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2R)-1-ethenyl-2-methylcyclohexyl] acetate
PubChem CID134900753
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name[(1S,2R)-1-ethenyl-2-methylcyclohexyl] acetate
SMILESC=C[C@@]1(OC(C)=O)CCCC[C@H]1C
InChIInChI=1S/C11H18O2/c1-4-11(13-10(3)12)8-6-5-7-9(11)2/h4,9H,1,5-8H2,2-3H3/t9-,11-/m1/s1
InChIKeyNRABZRSEONIORB-MWLCHTKSSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(1S,2R)-1-ethenyl-2-methylcyclohexyl] acetate?
The IUPAC name of [(1S,2R)-1-ethenyl-2-methylcyclohexyl] acetate (CID 134900753) is [(1S,2R)-1-ethenyl-2-methylcyclohexyl] acetate.
What is the SMILES notation for [(1S,2R)-1-ethenyl-2-methylcyclohexyl] acetate?
The canonical SMILES for [(1S,2R)-1-ethenyl-2-methylcyclohexyl] acetate is C=C[C@@]1(OC(C)=O)CCCC[C@H]1C.
What is the InChIKey of [(1S,2R)-1-ethenyl-2-methylcyclohexyl] acetate?
The InChIKey is NRABZRSEONIORB-MWLCHTKSSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-11(13-10(3)12)8-6-5-7-9(11)2/h4,9H,1,5-8H2,2-3H3/t9-,11-/m1/s1.
What are the key properties of [(1S,2R)-1-ethenyl-2-methylcyclohexyl] acetate?
[(1S,2R)-1-ethenyl-2-methylcyclohexyl] acetate has a molecular weight of 182.26 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1-ethenyl-2-methylcyclohexyl] acetate is sourced from PubChem (CID 134900753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).