ethyl 2-methylidenebicyclo[3.2.1]octane-1-carboxylate

C12H18O2 — CID 141038207

IUPACethyl 2-methylidenebicyclo[3.2.1]octane-1-carboxylate
SMILESC=C1CCC2CCC1(C(=O)OCC)C2
InChIInChI=1S/C12H18O2/c1-3-14-11(13)12-7-6-10(8-12)5-4-9(12)2/h10H,2-8H2,1H3
InChIKeyWFWPXOUFGSSARQ-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.69
Rot. Bonds2

About ethyl 2-methylidenebicyclo[3.2.1]octane-1-carboxylate

ethyl 2-methylidenebicyclo[3.2.1]octane-1-carboxylate (PubChem CID 141038207) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is ethyl 2-methylidenebicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylidenebicyclo[3.2.1]octane-1-carboxylate
PubChem CID141038207
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Nameethyl 2-methylidenebicyclo[3.2.1]octane-1-carboxylate
SMILESC=C1CCC2CCC1(C(=O)OCC)C2
InChIInChI=1S/C12H18O2/c1-3-14-11(13)12-7-6-10(8-12)5-4-9(12)2/h10H,2-8H2,1H3
InChIKeyWFWPXOUFGSSARQ-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
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

Prehelminthosporolactone
CID 14165716
2-Fluoroethyl 3-(6-methylidene-3-bicyclo[3.2.1]octanyl)propanoate
CID 123158155
Ethyl 1-methyl-2-methylidenecyclohexane-1-carboxylate
CID 13128964
Methyl 7-methylenespiro[4.5]decane-6-carboxylate
CID 68725529
Ethyl 1-ethyl-3-methylidenecyclohexane-1-carboxylate
CID 10375439
3-[(1S,2S,5R)-6-methylidene-4-oxo-2-prop-1-en-2-yl-1-bicyclo[3.2.1]octanyl]propyl 2,2-dimethylpropanoate
CID 10710698
Ethyl 3-methylidene-10-oxospiro[4.5]decane-2-carboxylate
CID 11128295
ethyl 2-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]acetate
CID 11299013
methyl (3S,5R,6R)-6-methyl-10-methylidenespiro[4.5]decane-3-carboxylate
CID 11550331
ethyl 2-[(1S,3S)-1-methyl-2-methylidene-3-propan-2-ylcyclopentyl]acetate
CID 13572317
Methyl 5-methyl-6-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate
CID 13929064
ethyl (1R,5R)-6-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate
CID 15064857

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidenebicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of ethyl 2-methylidenebicyclo[3.2.1]octane-1-carboxylate (CID 141038207) is ethyl 2-methylidenebicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for ethyl 2-methylidenebicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for ethyl 2-methylidenebicyclo[3.2.1]octane-1-carboxylate is C=C1CCC2CCC1(C(=O)OCC)C2.
What is the InChIKey of ethyl 2-methylidenebicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is WFWPXOUFGSSARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-14-11(13)12-7-6-10(8-12)5-4-9(12)2/h10H,2-8H2,1H3.
What are the key properties of ethyl 2-methylidenebicyclo[3.2.1]octane-1-carboxylate?
ethyl 2-methylidenebicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 194.27 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidenebicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 141038207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).