(5-oxocyclopenten-1-yl)methyl (E)-but-2-enoate

C10H12O3 — CID 10397387

IUPAC(5-oxocyclopenten-1-yl)methyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC1=CCCC1=O
InChIInChI=1S/C10H12O3/c1-2-4-10(12)13-7-8-5-3-6-9(8)11/h2,4-5H,3,6-7H2,1H3/b4-2+
InChIKeyVWBLMJQSBXLUNQ-DUXPYHPUSA-N
MW180.20 g/mol
LogP1.39
Rot. Bonds3

About (5-oxocyclopenten-1-yl)methyl (E)-but-2-enoate

(5-oxocyclopenten-1-yl)methyl (E)-but-2-enoate (PubChem CID 10397387) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (5-oxocyclopenten-1-yl)methyl (E)-but-2-enoate.

Molecular Properties

Compound Name(5-oxocyclopenten-1-yl)methyl (E)-but-2-enoate
PubChem CID10397387
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(5-oxocyclopenten-1-yl)methyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC1=CCCC1=O
InChIInChI=1S/C10H12O3/c1-2-4-10(12)13-7-8-5-3-6-9(8)11/h2,4-5H,3,6-7H2,1H3/b4-2+
InChIKeyVWBLMJQSBXLUNQ-DUXPYHPUSA-N
XLogP1.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-oxocyclopenten-1-yl)methyl (E)-but-2-enoate?
The IUPAC name of (5-oxocyclopenten-1-yl)methyl (E)-but-2-enoate (CID 10397387) is (5-oxocyclopenten-1-yl)methyl (E)-but-2-enoate.
What is the SMILES notation for (5-oxocyclopenten-1-yl)methyl (E)-but-2-enoate?
The canonical SMILES for (5-oxocyclopenten-1-yl)methyl (E)-but-2-enoate is C/C=C/C(=O)OCC1=CCCC1=O.
What is the InChIKey of (5-oxocyclopenten-1-yl)methyl (E)-but-2-enoate?
The InChIKey is VWBLMJQSBXLUNQ-DUXPYHPUSA-N. The full InChI is InChI=1S/C10H12O3/c1-2-4-10(12)13-7-8-5-3-6-9(8)11/h2,4-5H,3,6-7H2,1H3/b4-2+.
What are the key properties of (5-oxocyclopenten-1-yl)methyl (E)-but-2-enoate?
(5-oxocyclopenten-1-yl)methyl (E)-but-2-enoate has a molecular weight of 180.20 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxocyclopenten-1-yl)methyl (E)-but-2-enoate is sourced from PubChem (CID 10397387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).