ethyl (1E)-3-methylcyclooctene-1-carboxylate

C12H20O2 — CID 134892532

IUPACethyl (1E)-3-methylcyclooctene-1-carboxylate
SMILESCCOC(=O)/C1=C/C(C)CCCCC1
InChIInChI=1S/C12H20O2/c1-3-14-12(13)11-8-6-4-5-7-10(2)9-11/h9-10H,3-8H2,1-2H3/b11-9+
InChIKeyWSNQHZOIQLDXED-PKNBQFBNSA-N
MW196.29 g/mol
LogP3.08
Rot. Bonds2

About ethyl (1E)-3-methylcyclooctene-1-carboxylate

ethyl (1E)-3-methylcyclooctene-1-carboxylate (PubChem CID 134892532) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is ethyl (1E)-3-methylcyclooctene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1E)-3-methylcyclooctene-1-carboxylate
PubChem CID134892532
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nameethyl (1E)-3-methylcyclooctene-1-carboxylate
SMILESCCOC(=O)/C1=C/C(C)CCCCC1
InChIInChI=1S/C12H20O2/c1-3-14-12(13)11-8-6-4-5-7-10(2)9-11/h9-10H,3-8H2,1-2H3/b11-9+
InChIKeyWSNQHZOIQLDXED-PKNBQFBNSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl (1E)-3-methylcyclooctene-1-carboxylate?
The IUPAC name of ethyl (1E)-3-methylcyclooctene-1-carboxylate (CID 134892532) is ethyl (1E)-3-methylcyclooctene-1-carboxylate.
What is the SMILES notation for ethyl (1E)-3-methylcyclooctene-1-carboxylate?
The canonical SMILES for ethyl (1E)-3-methylcyclooctene-1-carboxylate is CCOC(=O)/C1=C/C(C)CCCCC1.
What is the InChIKey of ethyl (1E)-3-methylcyclooctene-1-carboxylate?
The InChIKey is WSNQHZOIQLDXED-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-14-12(13)11-8-6-4-5-7-10(2)9-11/h9-10H,3-8H2,1-2H3/b11-9+.
What are the key properties of ethyl (1E)-3-methylcyclooctene-1-carboxylate?
ethyl (1E)-3-methylcyclooctene-1-carboxylate has a molecular weight of 196.29 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-3-methylcyclooctene-1-carboxylate is sourced from PubChem (CID 134892532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).