2-[(E)-but-2-enoyl]-4,5-dimethoxycyclopent-4-ene-1,3-dione

C11H12O5 — CID 59124465

IUPAC2-[(E)-but-2-enoyl]-4,5-dimethoxycyclopent-4-ene-1,3-dione
SMILESC/C=C/C(=O)C1C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C11H12O5/c1-4-5-6(12)7-8(13)10(15-2)11(16-3)9(7)14/h4-5,7H,1-3H3/b5-4+
InChIKeyCZKQAQAZWUTJMW-SNAWJCMRSA-N
MW224.21 g/mol
LogP0.40
Rot. Bonds4

About 2-[(E)-but-2-enoyl]-4,5-dimethoxycyclopent-4-ene-1,3-dione

2-[(E)-but-2-enoyl]-4,5-dimethoxycyclopent-4-ene-1,3-dione (PubChem CID 59124465) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 2-[(E)-but-2-enoyl]-4,5-dimethoxycyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name2-[(E)-but-2-enoyl]-4,5-dimethoxycyclopent-4-ene-1,3-dione
PubChem CID59124465
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name2-[(E)-but-2-enoyl]-4,5-dimethoxycyclopent-4-ene-1,3-dione
SMILESC/C=C/C(=O)C1C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C11H12O5/c1-4-5-6(12)7-8(13)10(15-2)11(16-3)9(7)14/h4-5,7H,1-3H3/b5-4+
InChIKeyCZKQAQAZWUTJMW-SNAWJCMRSA-N
XLogP0.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-enoyl]-4,5-dimethoxycyclopent-4-ene-1,3-dione?
The IUPAC name of 2-[(E)-but-2-enoyl]-4,5-dimethoxycyclopent-4-ene-1,3-dione (CID 59124465) is 2-[(E)-but-2-enoyl]-4,5-dimethoxycyclopent-4-ene-1,3-dione.
What is the SMILES notation for 2-[(E)-but-2-enoyl]-4,5-dimethoxycyclopent-4-ene-1,3-dione?
The canonical SMILES for 2-[(E)-but-2-enoyl]-4,5-dimethoxycyclopent-4-ene-1,3-dione is C/C=C/C(=O)C1C(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of 2-[(E)-but-2-enoyl]-4,5-dimethoxycyclopent-4-ene-1,3-dione?
The InChIKey is CZKQAQAZWUTJMW-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H12O5/c1-4-5-6(12)7-8(13)10(15-2)11(16-3)9(7)14/h4-5,7H,1-3H3/b5-4+.
What are the key properties of 2-[(E)-but-2-enoyl]-4,5-dimethoxycyclopent-4-ene-1,3-dione?
2-[(E)-but-2-enoyl]-4,5-dimethoxycyclopent-4-ene-1,3-dione has a molecular weight of 224.21 g/mol, XLogP of 0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enoyl]-4,5-dimethoxycyclopent-4-ene-1,3-dione is sourced from PubChem (CID 59124465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).