[(6E)-6-ethylidene-2-bicyclo[2.2.1]heptanyl] propanoate

C12H18O2 — CID 6441366

IUPAC[(6E)-6-ethylidene-2-bicyclo[2.2.1]heptanyl] propanoate
SMILESC/C=C1\CC2CC(OC(=O)CC)C1C2
InChIInChI=1S/C12H18O2/c1-3-9-5-8-6-10(9)11(7-8)14-12(13)4-2/h3,8,10-11H,4-7H2,1-2H3/b9-3+
InChIKeyOIUKIGBGOYCJMK-YCRREMRBSA-N
MW194.27 g/mol
LogP2.68
Rot. Bonds2

About [(6E)-6-ethylidene-2-bicyclo[2.2.1]heptanyl] propanoate

[(6E)-6-ethylidene-2-bicyclo[2.2.1]heptanyl] propanoate (PubChem CID 6441366) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is [(6E)-6-ethylidene-2-bicyclo[2.2.1]heptanyl] propanoate.

Molecular Properties

Compound Name[(6E)-6-ethylidene-2-bicyclo[2.2.1]heptanyl] propanoate
PubChem CID6441366
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name[(6E)-6-ethylidene-2-bicyclo[2.2.1]heptanyl] propanoate
SMILESC/C=C1\CC2CC(OC(=O)CC)C1C2
InChIInChI=1S/C12H18O2/c1-3-9-5-8-6-10(9)11(7-8)14-12(13)4-2/h3,8,10-11H,4-7H2,1-2H3/b9-3+
InChIKeyOIUKIGBGOYCJMK-YCRREMRBSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.68
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

Bicyclo[2.2.1]heptan-2-ol, 5-ethylidene-, 2-propanoate
CID 6441365
2-Ethylidene-6-[(propan-2-yl)oxy]bicyclo[2.2.1]heptane
CID 53756778
Bicyclo [2.2.1] heptane, 2-ethylidene-6-isopropoxy
CID 55250280
Bicyclo(2.2.1)heptane, 2-ethylidene-5-methoxy-
CID 74935477
Bicyclo[2.2.1]heptane, 2-ethylidene-6-methoxy-
CID 85439740
5-Ethylidenebicyclo(2.2.1)hept-2-yl propionate
CID 166421
6-Ethylidenebicyclo(2.2.1)hept-2-yl propionate
CID 166422
Propanoic acid, 2-methyl-, 2,4,5,6,7,7a-hexahydro-4,7-methano-1H-inden-5(or 6)-yl ester
CID 3034894
Propanoic acid, 2-methyl-, bicyclo(2.2.1)hept-5-en-2-yl ester
CID 44148318
[1,7-Dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[2.2.1]heptanyl] acetate
CID 162898995
2-Bicyclo[2.2.1]heptanyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate
CID 71196202
2-Bicyclo[2.2.1]heptanyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate
CID 71196220

Frequently Asked Questions

What is the IUPAC name of [(6E)-6-ethylidene-2-bicyclo[2.2.1]heptanyl] propanoate?
The IUPAC name of [(6E)-6-ethylidene-2-bicyclo[2.2.1]heptanyl] propanoate (CID 6441366) is [(6E)-6-ethylidene-2-bicyclo[2.2.1]heptanyl] propanoate.
What is the SMILES notation for [(6E)-6-ethylidene-2-bicyclo[2.2.1]heptanyl] propanoate?
The canonical SMILES for [(6E)-6-ethylidene-2-bicyclo[2.2.1]heptanyl] propanoate is C/C=C1\CC2CC(OC(=O)CC)C1C2.
What is the InChIKey of [(6E)-6-ethylidene-2-bicyclo[2.2.1]heptanyl] propanoate?
The InChIKey is OIUKIGBGOYCJMK-YCRREMRBSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-9-5-8-6-10(9)11(7-8)14-12(13)4-2/h3,8,10-11H,4-7H2,1-2H3/b9-3+.
What are the key properties of [(6E)-6-ethylidene-2-bicyclo[2.2.1]heptanyl] propanoate?
[(6E)-6-ethylidene-2-bicyclo[2.2.1]heptanyl] propanoate has a molecular weight of 194.27 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-6-ethylidene-2-bicyclo[2.2.1]heptanyl] propanoate is sourced from PubChem (CID 6441366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).