methyl 7-prop-2-enylbicyclo[2.2.1]heptane-7-carboxylate

C12H18O2 — CID 45098783

IUPACmethyl 7-prop-2-enylbicyclo[2.2.1]heptane-7-carboxylate
SMILESC=CCC1(C(=O)OC)C2CCC1CC2
InChIInChI=1S/C12H18O2/c1-3-8-12(11(13)14-2)9-4-5-10(12)7-6-9/h3,9-10H,1,4-8H2,2H3
InChIKeyDDAJXIOFKAZIEZ-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.54
Rot. Bonds3

About methyl 7-prop-2-enylbicyclo[2.2.1]heptane-7-carboxylate

methyl 7-prop-2-enylbicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 45098783) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is methyl 7-prop-2-enylbicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Namemethyl 7-prop-2-enylbicyclo[2.2.1]heptane-7-carboxylate
PubChem CID45098783
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namemethyl 7-prop-2-enylbicyclo[2.2.1]heptane-7-carboxylate
SMILESC=CCC1(C(=O)OC)C2CCC1CC2
InChIInChI=1S/C12H18O2/c1-3-8-12(11(13)14-2)9-4-5-10(12)7-6-9/h3,9-10H,1,4-8H2,2H3
InChIKeyDDAJXIOFKAZIEZ-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 7-prop-2-enylbicyclo[2.2.1]heptane-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-prop-2-enylcyclohexane-1-carboxylate
CID 10932067
methyl 2-[(1S,5R)-3-prop-2-enyl-3-bicyclo[3.2.0]heptanyl]acetate
CID 59065415
dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
methyl 5,5,8a-trimethyl-1-prop-2-enyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate
CID 70446743
dimethyl 2-ethenylcyclopentane-1,1-dicarboxylate
CID 10703747
7-prop-2-enylbicyclo[2.2.1]heptan-7-ol
CID 171053323
methyl 2-methyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate
CID 62353103
methane;methyl 2-ethenyl-1-(methoxyamino)cyclopropane-1-carboxylate
CID 143405073
methyl 2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate
CID 73231611
methyl 2-ethyl-1-methyl-6-prop-2-enylcyclohexane-1-carboxylate
CID 139497861
methyl 2-ethylbicyclo[2.2.1]heptane-2-carboxylate
CID 174441667
methyl 3-prop-2-enyl-2H-1-benzofuran-3-carboxylate
CID 134963352

Frequently Asked Questions

What is the IUPAC name of methyl 7-prop-2-enylbicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of methyl 7-prop-2-enylbicyclo[2.2.1]heptane-7-carboxylate (CID 45098783) is methyl 7-prop-2-enylbicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for methyl 7-prop-2-enylbicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for methyl 7-prop-2-enylbicyclo[2.2.1]heptane-7-carboxylate is C=CCC1(C(=O)OC)C2CCC1CC2.
What is the InChIKey of methyl 7-prop-2-enylbicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is DDAJXIOFKAZIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-8-12(11(13)14-2)9-4-5-10(12)7-6-9/h3,9-10H,1,4-8H2,2H3.
What are the key properties of methyl 7-prop-2-enylbicyclo[2.2.1]heptane-7-carboxylate?
methyl 7-prop-2-enylbicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 194.27 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-prop-2-enylbicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 45098783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).