methyl (1R,5R,6R)-5-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate

C10H14O2 — CID 90367071

IUPACmethyl (1R,5R,6R)-5-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCOC(=O)C1=C[C@@H]2C[C@@H]2[C@H](C)C1
InChIInChI=1S/C10H14O2/c1-6-3-8(10(11)12-2)4-7-5-9(6)7/h4,6-7,9H,3,5H2,1-2H3/t6-,7-,9-/m1/s1
InChIKeyXFNZTTSXVUVNGE-ZXFLCMHBSA-N
MW166.22 g/mol
LogP1.76
Rot. Bonds1

About methyl (1R,5R,6R)-5-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate

methyl (1R,5R,6R)-5-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate (PubChem CID 90367071) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is methyl (1R,5R,6R)-5-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R,6R)-5-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate
PubChem CID90367071
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Namemethyl (1R,5R,6R)-5-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCOC(=O)C1=C[C@@H]2C[C@@H]2[C@H](C)C1
InChIInChI=1S/C10H14O2/c1-6-3-8(10(11)12-2)4-7-5-9(6)7/h4,6-7,9H,3,5H2,1-2H3/t6-,7-,9-/m1/s1
InChIKeyXFNZTTSXVUVNGE-ZXFLCMHBSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R,6R)-5-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate?
The IUPAC name of methyl (1R,5R,6R)-5-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate (CID 90367071) is methyl (1R,5R,6R)-5-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate.
What is the SMILES notation for methyl (1R,5R,6R)-5-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate?
The canonical SMILES for methyl (1R,5R,6R)-5-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate is COC(=O)C1=C[C@@H]2C[C@@H]2[C@H](C)C1.
What is the InChIKey of methyl (1R,5R,6R)-5-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate?
The InChIKey is XFNZTTSXVUVNGE-ZXFLCMHBSA-N. The full InChI is InChI=1S/C10H14O2/c1-6-3-8(10(11)12-2)4-7-5-9(6)7/h4,6-7,9H,3,5H2,1-2H3/t6-,7-,9-/m1/s1.
What are the key properties of methyl (1R,5R,6R)-5-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate?
methyl (1R,5R,6R)-5-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate has a molecular weight of 166.22 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R,6R)-5-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate is sourced from PubChem (CID 90367071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).