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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Related Compounds

methyl (1S,5R,7R)-7-hydroxybicyclo[3.2.1]oct-2-ene-3-carboxylate
CID 155819717
methyl (1S,6S)-5-azidobicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 59954426
methyl bicyclo[3.2.1]oct-2-ene-3-carboxylate
CID 13329635
methyl (3R,4S,5R)-3,5-dihydroxy-4-methoxycyclohexene-1-carboxylate
CID 16756813
methyl 10-oxobicyclo[4.3.1]deca-2,4,7-triene-8-carboxylate
CID 86053832
methyl (2R)-2-methyl-2,3-dihydrofuran-4-carboxylate
CID 97303919
methyl 5-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 20651772
methyl (3S,4S)-3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate
CID 146177845
methyl (3R)-5-(diaminomethylideneamino)-3-methyl-4-(methylamino)cyclohexene-1-carboxylate
CID 59954547
methyl 5-formyl-2,5-dihydro-1H-pyrrole-3-carboxylate
CID 130060361
methyl 3-methyl-5-oxocyclopentene-1-carboxylate
CID 90775722
methyl 2-hydroxy-2,3-dihydrothiophene-4-carboxylate
CID 158414718

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).