methyl bicyclo[3.2.1]oct-2-ene-3-carboxylate

C10H14O2 — CID 13329635

IUPACmethyl bicyclo[3.2.1]oct-2-ene-3-carboxylate
SMILESCOC(=O)C1=CC2CCC(C1)C2
InChIInChI=1S/C10H14O2/c1-12-10(11)9-5-7-2-3-8(4-7)6-9/h5,7-8H,2-4,6H2,1H3
InChIKeyZQEXSPANXHXNFI-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.91
Rot. Bonds1

About methyl bicyclo[3.2.1]oct-2-ene-3-carboxylate

methyl bicyclo[3.2.1]oct-2-ene-3-carboxylate (PubChem CID 13329635) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is methyl bicyclo[3.2.1]oct-2-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl bicyclo[3.2.1]oct-2-ene-3-carboxylate
PubChem CID13329635
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Namemethyl bicyclo[3.2.1]oct-2-ene-3-carboxylate
SMILESCOC(=O)C1=CC2CCC(C1)C2
InChIInChI=1S/C10H14O2/c1-12-10(11)9-5-7-2-3-8(4-7)6-9/h5,7-8H,2-4,6H2,1H3
InChIKeyZQEXSPANXHXNFI-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
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 (1R,5R,6R)-5-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 90367071
methyl (3R,4S,5R)-3,5-dihydroxy-4-methoxycyclohexene-1-carboxylate
CID 16756813
methyl 5-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 20651772
methyl 7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 13107891
methyl 3-tert-butylcyclopentene-1-carboxylate
CID 15330595
methyl 10-oxobicyclo[4.3.1]deca-2,4,7-triene-8-carboxylate
CID 86053832
methyl (1S,6S)-5-azidobicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 59954426
methyl (1R,5R,6R)-5-(methoxymethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 15283971
methyl (2R)-2-methyl-2,3-dihydrofuran-4-carboxylate
CID 97303919
methyl 2-hydroxy-2,3-dihydrothiophene-4-carboxylate
CID 158414718
methyl (3R,4S,5S)-4,5-diamino-3-(3-methylbutan-2-yl)cyclohexene-1-carboxylate
CID 58633239

Frequently Asked Questions

What is the IUPAC name of methyl bicyclo[3.2.1]oct-2-ene-3-carboxylate?
The IUPAC name of methyl bicyclo[3.2.1]oct-2-ene-3-carboxylate (CID 13329635) is methyl bicyclo[3.2.1]oct-2-ene-3-carboxylate.
What is the SMILES notation for methyl bicyclo[3.2.1]oct-2-ene-3-carboxylate?
The canonical SMILES for methyl bicyclo[3.2.1]oct-2-ene-3-carboxylate is COC(=O)C1=CC2CCC(C1)C2.
What is the InChIKey of methyl bicyclo[3.2.1]oct-2-ene-3-carboxylate?
The InChIKey is ZQEXSPANXHXNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-12-10(11)9-5-7-2-3-8(4-7)6-9/h5,7-8H,2-4,6H2,1H3.
What are the key properties of methyl bicyclo[3.2.1]oct-2-ene-3-carboxylate?
methyl bicyclo[3.2.1]oct-2-ene-3-carboxylate has a molecular weight of 166.22 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl bicyclo[3.2.1]oct-2-ene-3-carboxylate is sourced from PubChem (CID 13329635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).