2-ethylbut-2-enyl 2-oxo-1-pentylcyclopentane-1-carboxylate

C17H28O3 — CID 139728726

IUPAC2-ethylbut-2-enyl 2-oxo-1-pentylcyclopentane-1-carboxylate
SMILESCC=C(CC)COC(=O)C1(CCCCC)CCCC1=O
InChIInChI=1S/C17H28O3/c1-4-7-8-11-17(12-9-10-15(17)18)16(19)20-13-14(5-2)6-3/h5H,4,6-13H2,1-3H3
InChIKeyZWUXPGMEIFQXGU-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.21
Rot. Bonds8

About 2-ethylbut-2-enyl 2-oxo-1-pentylcyclopentane-1-carboxylate

2-ethylbut-2-enyl 2-oxo-1-pentylcyclopentane-1-carboxylate (PubChem CID 139728726) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-ethylbut-2-enyl 2-oxo-1-pentylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name2-ethylbut-2-enyl 2-oxo-1-pentylcyclopentane-1-carboxylate
PubChem CID139728726
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name2-ethylbut-2-enyl 2-oxo-1-pentylcyclopentane-1-carboxylate
SMILESCC=C(CC)COC(=O)C1(CCCCC)CCCC1=O
InChIInChI=1S/C17H28O3/c1-4-7-8-11-17(12-9-10-15(17)18)16(19)20-13-14(5-2)6-3/h5H,4,6-13H2,1-3H3
InChIKeyZWUXPGMEIFQXGU-UHFFFAOYSA-N
XLogP4.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.21
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 2-ethylbut-2-enyl 2-oxo-1-pentylcyclopentane-1-carboxylate?
The IUPAC name of 2-ethylbut-2-enyl 2-oxo-1-pentylcyclopentane-1-carboxylate (CID 139728726) is 2-ethylbut-2-enyl 2-oxo-1-pentylcyclopentane-1-carboxylate.
What is the SMILES notation for 2-ethylbut-2-enyl 2-oxo-1-pentylcyclopentane-1-carboxylate?
The canonical SMILES for 2-ethylbut-2-enyl 2-oxo-1-pentylcyclopentane-1-carboxylate is CC=C(CC)COC(=O)C1(CCCCC)CCCC1=O.
What is the InChIKey of 2-ethylbut-2-enyl 2-oxo-1-pentylcyclopentane-1-carboxylate?
The InChIKey is ZWUXPGMEIFQXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-4-7-8-11-17(12-9-10-15(17)18)16(19)20-13-14(5-2)6-3/h5H,4,6-13H2,1-3H3.
What are the key properties of 2-ethylbut-2-enyl 2-oxo-1-pentylcyclopentane-1-carboxylate?
2-ethylbut-2-enyl 2-oxo-1-pentylcyclopentane-1-carboxylate has a molecular weight of 280.41 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbut-2-enyl 2-oxo-1-pentylcyclopentane-1-carboxylate is sourced from PubChem (CID 139728726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).