2-bicyclo[2.2.1]hept-5-enylmethyl 2-methoxycyclohexene-1-carboxylate

C16H22O3 — CID 20714528

IUPAC2-bicyclo[2.2.1]hept-5-enylmethyl 2-methoxycyclohexene-1-carboxylate
SMILESCOC1=C(C(=O)OCC2CC3C=CC2C3)CCCC1
InChIInChI=1S/C16H22O3/c1-18-15-5-3-2-4-14(15)16(17)19-10-13-9-11-6-7-12(13)8-11/h6-7,11-13H,2-5,8-10H2,1H3
InChIKeyJSQXPKGPENGDKO-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.22
Rot. Bonds4

About 2-bicyclo[2.2.1]hept-5-enylmethyl 2-methoxycyclohexene-1-carboxylate

2-bicyclo[2.2.1]hept-5-enylmethyl 2-methoxycyclohexene-1-carboxylate (PubChem CID 20714528) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enylmethyl 2-methoxycyclohexene-1-carboxylate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enylmethyl 2-methoxycyclohexene-1-carboxylate
PubChem CID20714528
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name2-bicyclo[2.2.1]hept-5-enylmethyl 2-methoxycyclohexene-1-carboxylate
SMILESCOC1=C(C(=O)OCC2CC3C=CC2C3)CCCC1
InChIInChI=1S/C16H22O3/c1-18-15-5-3-2-4-14(15)16(17)19-10-13-9-11-6-7-12(13)8-11/h6-7,11-13H,2-5,8-10H2,1H3
InChIKeyJSQXPKGPENGDKO-UHFFFAOYSA-N
XLogP3.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S,8R,10E,13R)-8,11-dimethyl-5-prop-1-en-2-yl-14-oxatricyclo[11.2.1.04,8]hexadeca-1(16),10-dien-15-one
CID 15450497
methyl (4R,4aS,8aS)-4-methyl-2-(2-methylpropyl)-4a,5,6,8a-tetrahydro-4H-chromene-7-carboxylate
CID 101635417
Ethyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 54375874
Propan-2-yl bicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 69607122
methyl (4R)-4-[(E,2R)-4-methoxybut-3-en-2-yl]cyclohexene-1-carboxylate
CID 134892723
dimethyl (1R,3aS,7aS)-5-methoxy-1,7a-dimethyl-3-methylidene-2,3a-dihydroindene-1,4-dicarboxylate
CID 135028463
(3aS,7aR)-1-[(Z)-4,5-dimethylhex-2-en-2-yl]-5-methoxycarbonyl-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-olate
CID 135047755
ethyl (3aR,4R,6aR)-2-methoxy-3a-methyl-4-propan-2-yl-6a-prop-2-enyl-3,4,5,6-tetrahydropentalene-1-carboxylate
CID 138979912
ethyl (1R,6S,7S)-4-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate
CID 139250187
ethyl (1R,6S,7R)-3-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate
CID 139250192
Bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid, 2,3-diethyl ester
CID 15439932
Methyl 5-methylbicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 19880499

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl 2-methoxycyclohexene-1-carboxylate?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl 2-methoxycyclohexene-1-carboxylate (CID 20714528) is 2-bicyclo[2.2.1]hept-5-enylmethyl 2-methoxycyclohexene-1-carboxylate.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enylmethyl 2-methoxycyclohexene-1-carboxylate?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enylmethyl 2-methoxycyclohexene-1-carboxylate is COC1=C(C(=O)OCC2CC3C=CC2C3)CCCC1.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enylmethyl 2-methoxycyclohexene-1-carboxylate?
The InChIKey is JSQXPKGPENGDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-18-15-5-3-2-4-14(15)16(17)19-10-13-9-11-6-7-12(13)8-11/h6-7,11-13H,2-5,8-10H2,1H3.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enylmethyl 2-methoxycyclohexene-1-carboxylate?
2-bicyclo[2.2.1]hept-5-enylmethyl 2-methoxycyclohexene-1-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enylmethyl 2-methoxycyclohexene-1-carboxylate is sourced from PubChem (CID 20714528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).