[2-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-5-methylphenyl] acetate

C17H22O2 — CID 590531

IUPAC[2-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-5-methylphenyl] acetate
SMILESCC(=O)Oc1cc(C)ccc1C1(C)CCC2CC21C
InChIInChI=1S/C17H22O2/c1-11-5-6-14(15(9-11)19-12(2)18)16(3)8-7-13-10-17(13,16)4/h5-6,9,13H,7-8,10H2,1-4H3
InChIKeyWONQLSBVWXXLGQ-UHFFFAOYSA-N
MW258.36 g/mol
LogP4.00
Rot. Bonds2

About [2-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-5-methylphenyl] acetate

[2-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-5-methylphenyl] acetate (PubChem CID 590531) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is [2-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-5-methylphenyl] acetate.

Molecular Properties

Compound Name[2-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-5-methylphenyl] acetate
PubChem CID590531
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name[2-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-5-methylphenyl] acetate
SMILESCC(=O)Oc1cc(C)ccc1C1(C)CCC2CC21C
InChIInChI=1S/C17H22O2/c1-11-5-6-14(15(9-11)19-12(2)18)16(3)8-7-13-10-17(13,16)4/h5-6,9,13H,7-8,10H2,1-4H3
InChIKeyWONQLSBVWXXLGQ-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-5-methylphenyl] acetate?
The IUPAC name of [2-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-5-methylphenyl] acetate (CID 590531) is [2-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-5-methylphenyl] acetate.
What is the SMILES notation for [2-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-5-methylphenyl] acetate?
The canonical SMILES for [2-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-5-methylphenyl] acetate is CC(=O)Oc1cc(C)ccc1C1(C)CCC2CC21C.
What is the InChIKey of [2-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-5-methylphenyl] acetate?
The InChIKey is WONQLSBVWXXLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-11-5-6-14(15(9-11)19-12(2)18)16(3)8-7-13-10-17(13,16)4/h5-6,9,13H,7-8,10H2,1-4H3.
What are the key properties of [2-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-5-methylphenyl] acetate?
[2-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-5-methylphenyl] acetate has a molecular weight of 258.36 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-5-methylphenyl] acetate is sourced from PubChem (CID 590531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).