ethyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate

C14H22O3 — CID 134855551

IUPACethyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate
SMILESCCCC=CCC1(C(=O)OCC)CCCC1=O
InChIInChI=1S/C14H22O3/c1-3-5-6-7-10-14(13(16)17-4-2)11-8-9-12(14)15/h6-7H,3-5,8-11H2,1-2H3
InChIKeyXRIJGQSTDANKED-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.04
Rot. Bonds6

About ethyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate

ethyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate (PubChem CID 134855551) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate
PubChem CID134855551
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate
SMILESCCCC=CCC1(C(=O)OCC)CCCC1=O
InChIInChI=1S/C14H22O3/c1-3-5-6-7-10-14(13(16)17-4-2)11-8-9-12(14)15/h6-7H,3-5,8-11H2,1-2H3
InChIKeyXRIJGQSTDANKED-UHFFFAOYSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethylhexyl linoleoyl stearate
CID 129628078
ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 5470122
(Z)-3-Hexenyl 2-oxocyclopentanecarboxylate
CID 11321772
Methyl 1-allyl-2-oxocyclopentane-1-carboxylate
CID 10081040
2-Carbethoxy-2-allylcyclopentanone
CID 10910452
Diethyl cyclohept-3-ene-1,1-dicarboxylate
CID 86183831
Diethyl allyl-2-cyclopenten-1-ylmalonate
CID 15162980
ethyl 1-[(E)-hept-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 14168350
2-(2-Oxo-1-prop-2-enylcyclopentyl)ethyl acetate
CID 10013344
Ethyl 1-but-3-enyl-2-oxocyclopentane-1-carboxylate
CID 11218061
ethyl (1R)-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate
CID 12320191
Ethyl 4-cyclopent-3-en-1-yl-3-oxobutanoate
CID 135037921

Frequently Asked Questions

What is the IUPAC name of ethyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate (CID 134855551) is ethyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate is CCCC=CCC1(C(=O)OCC)CCCC1=O.
What is the InChIKey of ethyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate?
The InChIKey is XRIJGQSTDANKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-5-6-7-10-14(13(16)17-4-2)11-8-9-12(14)15/h6-7H,3-5,8-11H2,1-2H3.
What are the key properties of ethyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate?
ethyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 134855551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).