ethyl bicyclo[6.1.0]non-4-ene-9-carboxylate

C12H18O2 — CID 77425654

IUPACethyl bicyclo[6.1.0]non-4-ene-9-carboxylate
SMILESCCOC(=O)C1C2CCC=CCCC21
InChIInChI=1S/C12H18O2/c1-2-14-12(13)11-9-7-5-3-4-6-8-10(9)11/h3-4,9-11H,2,5-8H2,1H3
InChIKeyBAOUWGVQCUYLAA-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.54
Rot. Bonds2

About ethyl bicyclo[6.1.0]non-4-ene-9-carboxylate

ethyl bicyclo[6.1.0]non-4-ene-9-carboxylate (PubChem CID 77425654) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is ethyl bicyclo[6.1.0]non-4-ene-9-carboxylate.

Molecular Properties

Compound Nameethyl bicyclo[6.1.0]non-4-ene-9-carboxylate
PubChem CID77425654
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Nameethyl bicyclo[6.1.0]non-4-ene-9-carboxylate
SMILESCCOC(=O)C1C2CCC=CCCC21
InChIInChI=1S/C12H18O2/c1-2-14-12(13)11-9-7-5-3-4-6-8-10(9)11/h3-4,9-11H,2,5-8H2,1H3
InChIKeyBAOUWGVQCUYLAA-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
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

ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
diethyl cyclohept-4-ene-1,2-dicarboxylate
CID 66930380
ethyl 8-aminocyclooct-4-ene-1-carboxylate;hydrochloride
CID 172641060
ethyl 2-hydroxybicyclo[3.1.0]hexane-6-carboxylate
CID 76818496
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
(4E)-N-ethylbicyclo[6.1.0]non-4-ene-9-carboxamide
CID 89182498
ethyl (1aR,7aS)-1a,2,7,7a-tetrahydro-1H-cyclopropa[b]naphthalene-1-carboxylate
CID 10488912
ethyl (1R,6S,7R)-2-hydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 14339029
tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
CID 12580813
(1S,6R,7S)-8-ethoxycarbonyltricyclo[4.2.2.02,5]dec-3-ene-7-carboxylic acid
CID 166941552

Frequently Asked Questions

What is the IUPAC name of ethyl bicyclo[6.1.0]non-4-ene-9-carboxylate?
The IUPAC name of ethyl bicyclo[6.1.0]non-4-ene-9-carboxylate (CID 77425654) is ethyl bicyclo[6.1.0]non-4-ene-9-carboxylate.
What is the SMILES notation for ethyl bicyclo[6.1.0]non-4-ene-9-carboxylate?
The canonical SMILES for ethyl bicyclo[6.1.0]non-4-ene-9-carboxylate is CCOC(=O)C1C2CCC=CCCC21.
What is the InChIKey of ethyl bicyclo[6.1.0]non-4-ene-9-carboxylate?
The InChIKey is BAOUWGVQCUYLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-14-12(13)11-9-7-5-3-4-6-8-10(9)11/h3-4,9-11H,2,5-8H2,1H3.
What are the key properties of ethyl bicyclo[6.1.0]non-4-ene-9-carboxylate?
ethyl bicyclo[6.1.0]non-4-ene-9-carboxylate has a molecular weight of 194.27 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl bicyclo[6.1.0]non-4-ene-9-carboxylate is sourced from PubChem (CID 77425654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).