2-bicyclo[2.2.1]hept-5-enylmethyl bicyclo[2.2.1]heptane-2-carboxylate

C16H22O2 — CID 66902864

IUPAC2-bicyclo[2.2.1]hept-5-enylmethyl bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OCC1CC2C=CC1C2)C1CC2CCC1C2
InChIInChI=1S/C16H22O2/c17-16(15-8-11-2-4-13(15)6-11)18-9-14-7-10-1-3-12(14)5-10/h1,3,10-15H,2,4-9H2
InChIKeyFWWFXYJYCYLWGG-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.18
Rot. Bonds3

About 2-bicyclo[2.2.1]hept-5-enylmethyl bicyclo[2.2.1]heptane-2-carboxylate

2-bicyclo[2.2.1]hept-5-enylmethyl bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 66902864) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enylmethyl bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enylmethyl bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID66902864
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name2-bicyclo[2.2.1]hept-5-enylmethyl bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OCC1CC2C=CC1C2)C1CC2CCC1C2
InChIInChI=1S/C16H22O2/c17-16(15-8-11-2-4-13(15)6-11)18-9-14-7-10-1-3-12(14)5-10/h1,3,10-15H,2,4-9H2
InChIKeyFWWFXYJYCYLWGG-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 124933514
bis(2-bicyclo[2.2.1]heptanylmethyl) (2R,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 59449195
[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl N-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxycarbonylamino]carbamate
CID 134883298
2-bicyclo[2.2.1]hept-5-enylmethyl 2-fluoroprop-2-enoate
CID 139381242
[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl prop-2-enoate
CID 11816189
5-[2-[2-(2-bicyclo[2.2.1]heptanyl)ethoxy]ethyl]bicyclo[2.2.1]hept-2-ene
CID 156571576
[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl butanoate
CID 91136467
2-bicyclo[2.2.1]hept-5-enylmethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 69299162
2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71023765
2-hydroxyethyl bicyclo[2.2.1]heptane-2-carboxylate;2-methylpropane
CID 91028448
2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 18684328
2-(4-bromophenoxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate
CID 55449824

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl bicyclo[2.2.1]heptane-2-carboxylate (CID 66902864) is 2-bicyclo[2.2.1]hept-5-enylmethyl bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enylmethyl bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enylmethyl bicyclo[2.2.1]heptane-2-carboxylate is O=C(OCC1CC2C=CC1C2)C1CC2CCC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enylmethyl bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FWWFXYJYCYLWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c17-16(15-8-11-2-4-13(15)6-11)18-9-14-7-10-1-3-12(14)5-10/h1,3,10-15H,2,4-9H2.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enylmethyl bicyclo[2.2.1]heptane-2-carboxylate?
2-bicyclo[2.2.1]hept-5-enylmethyl bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 246.35 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enylmethyl bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 66902864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).