but-2-enyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate

C16H24O3 — CID 139728721

IUPACbut-2-enyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate
SMILESCC=CCOC(=O)C1(CC=CCCC)CCCC1=O
InChIInChI=1S/C16H24O3/c1-3-5-7-8-11-16(12-9-10-14(16)17)15(18)19-13-6-4-2/h4,6-8H,3,5,9-13H2,1-2H3
InChIKeyCLFHEIFYDWUIEH-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.59
Rot. Bonds7

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

but-2-enyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate (PubChem CID 139728721) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is but-2-enyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namebut-2-enyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate
PubChem CID139728721
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Namebut-2-enyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate
SMILESCC=CCOC(=O)C1(CC=CCCC)CCCC1=O
InChIInChI=1S/C16H24O3/c1-3-5-7-8-11-16(12-9-10-14(16)17)15(18)19-13-6-4-2/h4,6-8H,3,5,9-13H2,1-2H3
InChIKeyCLFHEIFYDWUIEH-UHFFFAOYSA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.59
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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Frequently Asked Questions

What is the IUPAC name of but-2-enyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate?
The IUPAC name of but-2-enyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate (CID 139728721) is but-2-enyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for but-2-enyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for but-2-enyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate is CC=CCOC(=O)C1(CC=CCCC)CCCC1=O.
What is the InChIKey of but-2-enyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate?
The InChIKey is CLFHEIFYDWUIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-3-5-7-8-11-16(12-9-10-14(16)17)15(18)19-13-6-4-2/h4,6-8H,3,5,9-13H2,1-2H3.
What are the key properties of but-2-enyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate?
but-2-enyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate has a molecular weight of 264.36 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 139728721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).