ethyl 2-(4-ethyl-5-formylcyclohex-2-en-1-yl)acetate

C13H20O3 — CID 135017339

IUPACethyl 2-(4-ethyl-5-formylcyclohex-2-en-1-yl)acetate
SMILESCCOC(=O)CC1C=CC(CC)C(C=O)C1
InChIInChI=1S/C13H20O3/c1-3-11-6-5-10(7-12(11)9-14)8-13(15)16-4-2/h5-6,9-12H,3-4,7-8H2,1-2H3
InChIKeyHBKMZSABQRSMJI-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.36
Rot. Bonds5

About ethyl 2-(4-ethyl-5-formylcyclohex-2-en-1-yl)acetate

ethyl 2-(4-ethyl-5-formylcyclohex-2-en-1-yl)acetate (PubChem CID 135017339) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 2-(4-ethyl-5-formylcyclohex-2-en-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-ethyl-5-formylcyclohex-2-en-1-yl)acetate
PubChem CID135017339
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl 2-(4-ethyl-5-formylcyclohex-2-en-1-yl)acetate
SMILESCCOC(=O)CC1C=CC(CC)C(C=O)C1
InChIInChI=1S/C13H20O3/c1-3-11-6-5-10(7-12(11)9-14)8-13(15)16-4-2/h5-6,9-12H,3-4,7-8H2,1-2H3
InChIKeyHBKMZSABQRSMJI-UHFFFAOYSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.36
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

Chaulmoogric acid ethyl ester
CID 23615635
Cnidilide
CID 160710
Hexyldecyl Oleate
CID 6433037
Octyldodecyl Oleate
CID 6436561
Isodecyl Oleate
CID 6436737
Ethylhexyl Oleate
CID 6438028
Diisostearyl Dimer Dilinoleate
CID 71587394
Butyloctyl Oleate
CID 71587487
Isostearyl Erucate
CID 91668147
Dioctyldodecyl Dimer Dilinoleate
CID 101761572
Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
Ethyl 11-(cyclopent-2-en-1-yl)undecanoate
CID 19082

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethyl-5-formylcyclohex-2-en-1-yl)acetate?
The IUPAC name of ethyl 2-(4-ethyl-5-formylcyclohex-2-en-1-yl)acetate (CID 135017339) is ethyl 2-(4-ethyl-5-formylcyclohex-2-en-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-ethyl-5-formylcyclohex-2-en-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-ethyl-5-formylcyclohex-2-en-1-yl)acetate is CCOC(=O)CC1C=CC(CC)C(C=O)C1.
What is the InChIKey of ethyl 2-(4-ethyl-5-formylcyclohex-2-en-1-yl)acetate?
The InChIKey is HBKMZSABQRSMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-11-6-5-10(7-12(11)9-14)8-13(15)16-4-2/h5-6,9-12H,3-4,7-8H2,1-2H3.
What are the key properties of ethyl 2-(4-ethyl-5-formylcyclohex-2-en-1-yl)acetate?
ethyl 2-(4-ethyl-5-formylcyclohex-2-en-1-yl)acetate has a molecular weight of 224.30 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethyl-5-formylcyclohex-2-en-1-yl)acetate is sourced from PubChem (CID 135017339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).