ethyl 3-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanoate

C14H22O2 — CID 15599967

IUPACethyl 3-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanoate
SMILESC=C1C2CCC(C2)C1(C)CCC(=O)OCC
InChIInChI=1S/C14H22O2/c1-4-16-13(15)7-8-14(3)10(2)11-5-6-12(14)9-11/h11-12H,2,4-9H2,1,3H3
InChIKeyACAAWYZXJYUVDY-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.32
Rot. Bonds4

About ethyl 3-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanoate

ethyl 3-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanoate (PubChem CID 15599967) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is ethyl 3-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanoate
PubChem CID15599967
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Nameethyl 3-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanoate
SMILESC=C1C2CCC(C2)C1(C)CCC(=O)OCC
InChIInChI=1S/C14H22O2/c1-4-16-13(15)7-8-14(3)10(2)11-5-6-12(14)9-11/h11-12H,2,4-9H2,1,3H3
InChIKeyACAAWYZXJYUVDY-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanoate?
The IUPAC name of ethyl 3-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanoate (CID 15599967) is ethyl 3-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanoate.
What is the SMILES notation for ethyl 3-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanoate?
The canonical SMILES for ethyl 3-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanoate is C=C1C2CCC(C2)C1(C)CCC(=O)OCC.
What is the InChIKey of ethyl 3-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanoate?
The InChIKey is ACAAWYZXJYUVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-16-13(15)7-8-14(3)10(2)11-5-6-12(14)9-11/h11-12H,2,4-9H2,1,3H3.
What are the key properties of ethyl 3-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanoate?
ethyl 3-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanoate has a molecular weight of 222.33 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanoate is sourced from PubChem (CID 15599967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).