ethyl (1S)-1-hex-5-enyl-2-oxocyclopentane-1-carboxylate

C14H22O3 — CID 100985635

IUPACethyl (1S)-1-hex-5-enyl-2-oxocyclopentane-1-carboxylate
SMILESC=CCCCC[C@]1(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/h3H,1,4-11H2,2H3/t14-/m0/s1
InChIKeyUOUSCQBGPZMCGJ-AWEZNQCLSA-N
MW238.33 g/mol
LogP3.04
Rot. Bonds7

About ethyl (1S)-1-hex-5-enyl-2-oxocyclopentane-1-carboxylate

ethyl (1S)-1-hex-5-enyl-2-oxocyclopentane-1-carboxylate (PubChem CID 100985635) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl (1S)-1-hex-5-enyl-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-1-hex-5-enyl-2-oxocyclopentane-1-carboxylate
PubChem CID100985635
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl (1S)-1-hex-5-enyl-2-oxocyclopentane-1-carboxylate
SMILESC=CCCCC[C@]1(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/h3H,1,4-11H2,2H3/t14-/m0/s1
InChIKeyUOUSCQBGPZMCGJ-AWEZNQCLSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-1-hex-5-enyl-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl (1S)-1-hex-5-enyl-2-oxocyclopentane-1-carboxylate (CID 100985635) is ethyl (1S)-1-hex-5-enyl-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1S)-1-hex-5-enyl-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1S)-1-hex-5-enyl-2-oxocyclopentane-1-carboxylate is C=CCCCC[C@]1(C(=O)OCC)CCCC1=O.
What is the InChIKey of ethyl (1S)-1-hex-5-enyl-2-oxocyclopentane-1-carboxylate?
The InChIKey is UOUSCQBGPZMCGJ-AWEZNQCLSA-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/h3H,1,4-11H2,2H3/t14-/m0/s1.
What are the key properties of ethyl (1S)-1-hex-5-enyl-2-oxocyclopentane-1-carboxylate?
ethyl (1S)-1-hex-5-enyl-2-oxocyclopentane-1-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-1-hex-5-enyl-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 100985635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).