(1-methoxycyclopropyl)methyl (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate

C14H20O3 — CID 155822933

IUPAC(1-methoxycyclopropyl)methyl (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC1(COC(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)CC1
InChIInChI=1S/C14H20O3/c1-16-14(6-7-14)9-17-13(15)12-8-10-2-4-11(12)5-3-10/h2,4,10-12H,3,5-9H2,1H3/t10-,11+,12-/m1/s1
InChIKeyCPAXTFZVJBIPKP-GRYCIOLGSA-N
MW236.31 g/mol
LogP2.31
Rot. Bonds4

About (1-methoxycyclopropyl)methyl (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate

(1-methoxycyclopropyl)methyl (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 155822933) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1-methoxycyclopropyl)methyl (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1-methoxycyclopropyl)methyl (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID155822933
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1-methoxycyclopropyl)methyl (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC1(COC(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)CC1
InChIInChI=1S/C14H20O3/c1-16-14(6-7-14)9-17-13(15)12-8-10-2-4-11(12)5-3-10/h2,4,10-12H,3,5-9H2,1H3/t10-,11+,12-/m1/s1
InChIKeyCPAXTFZVJBIPKP-GRYCIOLGSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.31
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

cyclohexa-1,3-diene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;ethyl prop-2-enoate
CID 159795749
ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051
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-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 171770501
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102406516
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 171770545
(1-ethyl-2,5-dioxopyrrol-3-yl) bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 140999756
methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695
1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-hydroxy-2-methylpropan-1-one
CID 101267961
3-(methylamino)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58816853
[(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
butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11074293

Frequently Asked Questions

What is the IUPAC name of (1-methoxycyclopropyl)methyl (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of (1-methoxycyclopropyl)methyl (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 155822933) is (1-methoxycyclopropyl)methyl (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for (1-methoxycyclopropyl)methyl (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for (1-methoxycyclopropyl)methyl (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate is COC1(COC(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)CC1.
What is the InChIKey of (1-methoxycyclopropyl)methyl (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is CPAXTFZVJBIPKP-GRYCIOLGSA-N. The full InChI is InChI=1S/C14H20O3/c1-16-14(6-7-14)9-17-13(15)12-8-10-2-4-11(12)5-3-10/h2,4,10-12H,3,5-9H2,1H3/t10-,11+,12-/m1/s1.
What are the key properties of (1-methoxycyclopropyl)methyl (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate?
(1-methoxycyclopropyl)methyl (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxycyclopropyl)methyl (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 155822933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).