4,5-dimethoxy-2-[(E)-1-methoxy-3-phenylprop-2-enylidene]cyclopent-4-ene-1,3-dione

C17H16O5 — CID 10086155

IUPAC4,5-dimethoxy-2-[(E)-1-methoxy-3-phenylprop-2-enylidene]cyclopent-4-ene-1,3-dione
SMILESCOC(/C=C/c1ccccc1)=C1C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C17H16O5/c1-20-12(10-9-11-7-5-4-6-8-11)13-14(18)16(21-2)17(22-3)15(13)19/h4-10H,1-3H3/b10-9+
InChIKeyKXRUALBXWXRUTD-MDZDMXLPSA-N
MW300.31 g/mol
LogP2.26
Rot. Bonds5

About 4,5-dimethoxy-2-[(E)-1-methoxy-3-phenylprop-2-enylidene]cyclopent-4-ene-1,3-dione

4,5-dimethoxy-2-[(E)-1-methoxy-3-phenylprop-2-enylidene]cyclopent-4-ene-1,3-dione (PubChem CID 10086155) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[(E)-1-methoxy-3-phenylprop-2-enylidene]cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4,5-dimethoxy-2-[(E)-1-methoxy-3-phenylprop-2-enylidene]cyclopent-4-ene-1,3-dione
PubChem CID10086155
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name4,5-dimethoxy-2-[(E)-1-methoxy-3-phenylprop-2-enylidene]cyclopent-4-ene-1,3-dione
SMILESCOC(/C=C/c1ccccc1)=C1C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C17H16O5/c1-20-12(10-9-11-7-5-4-6-8-11)13-14(18)16(21-2)17(22-3)15(13)19/h4-10H,1-3H3/b10-9+
InChIKeyKXRUALBXWXRUTD-MDZDMXLPSA-N
XLogP2.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 4,5-dimethoxy-2-[(E)-1-methoxy-3-phenylprop-2-enylidene]cyclopent-4-ene-1,3-dione?
The IUPAC name of 4,5-dimethoxy-2-[(E)-1-methoxy-3-phenylprop-2-enylidene]cyclopent-4-ene-1,3-dione (CID 10086155) is 4,5-dimethoxy-2-[(E)-1-methoxy-3-phenylprop-2-enylidene]cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4,5-dimethoxy-2-[(E)-1-methoxy-3-phenylprop-2-enylidene]cyclopent-4-ene-1,3-dione?
The canonical SMILES for 4,5-dimethoxy-2-[(E)-1-methoxy-3-phenylprop-2-enylidene]cyclopent-4-ene-1,3-dione is COC(/C=C/c1ccccc1)=C1C(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of 4,5-dimethoxy-2-[(E)-1-methoxy-3-phenylprop-2-enylidene]cyclopent-4-ene-1,3-dione?
The InChIKey is KXRUALBXWXRUTD-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H16O5/c1-20-12(10-9-11-7-5-4-6-8-11)13-14(18)16(21-2)17(22-3)15(13)19/h4-10H,1-3H3/b10-9+.
What are the key properties of 4,5-dimethoxy-2-[(E)-1-methoxy-3-phenylprop-2-enylidene]cyclopent-4-ene-1,3-dione?
4,5-dimethoxy-2-[(E)-1-methoxy-3-phenylprop-2-enylidene]cyclopent-4-ene-1,3-dione has a molecular weight of 300.31 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[(E)-1-methoxy-3-phenylprop-2-enylidene]cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 10086155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).