ethyl (Z)-2-(cyclopentene-1-carbonyl)but-2-enoate

C12H16O3 — CID 12736091

IUPACethyl (Z)-2-(cyclopentene-1-carbonyl)but-2-enoate
SMILESC/C=C(\C(=O)OCC)C(=O)C1=CCCC1
InChIInChI=1S/C12H16O3/c1-3-10(12(14)15-4-2)11(13)9-7-5-6-8-9/h3,7H,4-6,8H2,1-2H3/b10-3-
InChIKeyILKHUQNAIMTJKW-KMKOMSMNSA-N
MW208.26 g/mol
LogP2.18
Rot. Bonds4

About ethyl (Z)-2-(cyclopentene-1-carbonyl)but-2-enoate

ethyl (Z)-2-(cyclopentene-1-carbonyl)but-2-enoate (PubChem CID 12736091) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl (Z)-2-(cyclopentene-1-carbonyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(cyclopentene-1-carbonyl)but-2-enoate
PubChem CID12736091
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nameethyl (Z)-2-(cyclopentene-1-carbonyl)but-2-enoate
SMILESC/C=C(\C(=O)OCC)C(=O)C1=CCCC1
InChIInChI=1S/C12H16O3/c1-3-10(12(14)15-4-2)11(13)9-7-5-6-8-9/h3,7H,4-6,8H2,1-2H3/b10-3-
InChIKeyILKHUQNAIMTJKW-KMKOMSMNSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(cyclopentene-1-carbonyl)but-2-enoate?
The IUPAC name of ethyl (Z)-2-(cyclopentene-1-carbonyl)but-2-enoate (CID 12736091) is ethyl (Z)-2-(cyclopentene-1-carbonyl)but-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(cyclopentene-1-carbonyl)but-2-enoate?
The canonical SMILES for ethyl (Z)-2-(cyclopentene-1-carbonyl)but-2-enoate is C/C=C(\C(=O)OCC)C(=O)C1=CCCC1.
What is the InChIKey of ethyl (Z)-2-(cyclopentene-1-carbonyl)but-2-enoate?
The InChIKey is ILKHUQNAIMTJKW-KMKOMSMNSA-N. The full InChI is InChI=1S/C12H16O3/c1-3-10(12(14)15-4-2)11(13)9-7-5-6-8-9/h3,7H,4-6,8H2,1-2H3/b10-3-.
What are the key properties of ethyl (Z)-2-(cyclopentene-1-carbonyl)but-2-enoate?
ethyl (Z)-2-(cyclopentene-1-carbonyl)but-2-enoate has a molecular weight of 208.26 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(cyclopentene-1-carbonyl)but-2-enoate is sourced from PubChem (CID 12736091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).