ethyl 3-formyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C12H16O3 — CID 23463508

IUPACethyl 3-formyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)C1C2C=C(C)C(C2)C1C=O
InChIInChI=1S/C12H16O3/c1-3-15-12(14)11-8-4-7(2)9(5-8)10(11)6-13/h4,6,8-11H,3,5H2,1-2H3
InChIKeyGXGKYVMRJMFFPB-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.58
Rot. Bonds3

About ethyl 3-formyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl 3-formyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 23463508) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl 3-formyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-formyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID23463508
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nameethyl 3-formyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)C1C2C=C(C)C(C2)C1C=O
InChIInChI=1S/C12H16O3/c1-3-15-12(14)11-8-4-7(2)9(5-8)10(11)6-13/h4,6,8-11H,3,5H2,1-2H3
InChIKeyGXGKYVMRJMFFPB-UHFFFAOYSA-N
XLogP1.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-octoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 142708682
3-methoxycarbonyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 70926471
5-methyl-3-(2-methylpropoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 70926775
trans-ethyl (1S,2R)-2-formylcyclopropane-1-carboxylate
CID 7006445
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
2-O-(2-ethoxycarbonyl-3-formylcyclopropyl) 1-O-methyl oxalate
CID 74071969
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
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
ethyl (1R,2S,3S,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102174206
ethyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11886809
(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433

Frequently Asked Questions

What is the IUPAC name of ethyl 3-formyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl 3-formyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 23463508) is ethyl 3-formyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl 3-formyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl 3-formyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)C1C2C=C(C)C(C2)C1C=O.
What is the InChIKey of ethyl 3-formyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is GXGKYVMRJMFFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-3-15-12(14)11-8-4-7(2)9(5-8)10(11)6-13/h4,6,8-11H,3,5H2,1-2H3.
What are the key properties of ethyl 3-formyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl 3-formyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-formyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 23463508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).