ethyl 2-(4-tricyclo[3.2.1.03,6]octanylidene)acetate

C12H16O2 — CID 139300913

IUPACethyl 2-(4-tricyclo[3.2.1.03,6]octanylidene)acetate
SMILESCCOC(=O)C=C1C2CC3CC1C2C3
InChIInChI=1S/C12H16O2/c1-2-14-12(13)6-11-9-4-7-3-8(9)10(11)5-7/h6-10H,2-5H2,1H3/b11-6-
InChIKeyMXJZMVDDRATOHA-WDZFZDKYSA-N
MW192.26 g/mol
LogP2.15
Rot. Bonds2

About ethyl 2-(4-tricyclo[3.2.1.03,6]octanylidene)acetate

ethyl 2-(4-tricyclo[3.2.1.03,6]octanylidene)acetate (PubChem CID 139300913) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is ethyl 2-(4-tricyclo[3.2.1.03,6]octanylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(4-tricyclo[3.2.1.03,6]octanylidene)acetate
PubChem CID139300913
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Nameethyl 2-(4-tricyclo[3.2.1.03,6]octanylidene)acetate
SMILESCCOC(=O)C=C1C2CC3CC1C2C3
InChIInChI=1S/C12H16O2/c1-2-14-12(13)6-11-9-4-7-3-8(9)10(11)5-7/h6-10H,2-5H2,1H3/b11-6-
InChIKeyMXJZMVDDRATOHA-WDZFZDKYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-tricyclo[3.2.1.03,6]octanylidene)acetate?
The IUPAC name of ethyl 2-(4-tricyclo[3.2.1.03,6]octanylidene)acetate (CID 139300913) is ethyl 2-(4-tricyclo[3.2.1.03,6]octanylidene)acetate.
What is the SMILES notation for ethyl 2-(4-tricyclo[3.2.1.03,6]octanylidene)acetate?
The canonical SMILES for ethyl 2-(4-tricyclo[3.2.1.03,6]octanylidene)acetate is CCOC(=O)C=C1C2CC3CC1C2C3.
What is the InChIKey of ethyl 2-(4-tricyclo[3.2.1.03,6]octanylidene)acetate?
The InChIKey is MXJZMVDDRATOHA-WDZFZDKYSA-N. The full InChI is InChI=1S/C12H16O2/c1-2-14-12(13)6-11-9-4-7-3-8(9)10(11)5-7/h6-10H,2-5H2,1H3/b11-6-.
What are the key properties of ethyl 2-(4-tricyclo[3.2.1.03,6]octanylidene)acetate?
ethyl 2-(4-tricyclo[3.2.1.03,6]octanylidene)acetate has a molecular weight of 192.26 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-tricyclo[3.2.1.03,6]octanylidene)acetate is sourced from PubChem (CID 139300913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).