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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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).