methyl 3-hydroxy-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate

C11H12O3 — CID 170914878

IUPACmethyl 3-hydroxy-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate
SMILESCOC(=O)C1(C)Cc2cc(O)ccc21
InChIInChI=1S/C11H12O3/c1-11(10(13)14-2)6-7-5-8(12)3-4-9(7)11/h3-5,12H,6H2,1-2H3
InChIKeyXUZWXCLPPVVISW-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.38
Rot. Bonds1

About methyl 3-hydroxy-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate

methyl 3-hydroxy-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate (PubChem CID 170914878) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is methyl 3-hydroxy-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate
PubChem CID170914878
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Namemethyl 3-hydroxy-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate
SMILESCOC(=O)C1(C)Cc2cc(O)ccc21
InChIInChI=1S/C11H12O3/c1-11(10(13)14-2)6-7-5-8(12)3-4-9(7)11/h3-5,12H,6H2,1-2H3
InChIKeyXUZWXCLPPVVISW-UHFFFAOYSA-N
XLogP1.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate?
The IUPAC name of methyl 3-hydroxy-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate (CID 170914878) is methyl 3-hydroxy-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate?
The canonical SMILES for methyl 3-hydroxy-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate is COC(=O)C1(C)Cc2cc(O)ccc21.
What is the InChIKey of methyl 3-hydroxy-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate?
The InChIKey is XUZWXCLPPVVISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-11(10(13)14-2)6-7-5-8(12)3-4-9(7)11/h3-5,12H,6H2,1-2H3.
What are the key properties of methyl 3-hydroxy-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate?
methyl 3-hydroxy-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate has a molecular weight of 192.21 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate is sourced from PubChem (CID 170914878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).