2-[(E)-but-2-enoyl]-4,6,8-trimethoxynaphthalene-1,5-dione

C17H16O6 — CID 71504626

IUPAC2-[(E)-but-2-enoyl]-4,6,8-trimethoxynaphthalene-1,5-dione
SMILESC/C=C/C(=O)C1=CC(OC)=C2C(=O)C(OC)=CC(OC)=C2C1=O
InChIInChI=1S/C17H16O6/c1-5-6-10(18)9-7-11(21-2)15-14(16(9)19)12(22-3)8-13(23-4)17(15)20/h5-8H,1-4H3/b6-5+
InChIKeyCKKPHLIVNZHLHD-AATRIKPKSA-N
MW316.31 g/mol
LogP1.55
Rot. Bonds5

About 2-[(E)-but-2-enoyl]-4,6,8-trimethoxynaphthalene-1,5-dione

2-[(E)-but-2-enoyl]-4,6,8-trimethoxynaphthalene-1,5-dione (PubChem CID 71504626) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-[(E)-but-2-enoyl]-4,6,8-trimethoxynaphthalene-1,5-dione.

Molecular Properties

Compound Name2-[(E)-but-2-enoyl]-4,6,8-trimethoxynaphthalene-1,5-dione
PubChem CID71504626
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name2-[(E)-but-2-enoyl]-4,6,8-trimethoxynaphthalene-1,5-dione
SMILESC/C=C/C(=O)C1=CC(OC)=C2C(=O)C(OC)=CC(OC)=C2C1=O
InChIInChI=1S/C17H16O6/c1-5-6-10(18)9-7-11(21-2)15-14(16(9)19)12(22-3)8-13(23-4)17(15)20/h5-8H,1-4H3/b6-5+
InChIKeyCKKPHLIVNZHLHD-AATRIKPKSA-N
XLogP1.55
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 2-[(E)-but-2-enoyl]-4,6,8-trimethoxynaphthalene-1,5-dione?
The IUPAC name of 2-[(E)-but-2-enoyl]-4,6,8-trimethoxynaphthalene-1,5-dione (CID 71504626) is 2-[(E)-but-2-enoyl]-4,6,8-trimethoxynaphthalene-1,5-dione.
What is the SMILES notation for 2-[(E)-but-2-enoyl]-4,6,8-trimethoxynaphthalene-1,5-dione?
The canonical SMILES for 2-[(E)-but-2-enoyl]-4,6,8-trimethoxynaphthalene-1,5-dione is C/C=C/C(=O)C1=CC(OC)=C2C(=O)C(OC)=CC(OC)=C2C1=O.
What is the InChIKey of 2-[(E)-but-2-enoyl]-4,6,8-trimethoxynaphthalene-1,5-dione?
The InChIKey is CKKPHLIVNZHLHD-AATRIKPKSA-N. The full InChI is InChI=1S/C17H16O6/c1-5-6-10(18)9-7-11(21-2)15-14(16(9)19)12(22-3)8-13(23-4)17(15)20/h5-8H,1-4H3/b6-5+.
What are the key properties of 2-[(E)-but-2-enoyl]-4,6,8-trimethoxynaphthalene-1,5-dione?
2-[(E)-but-2-enoyl]-4,6,8-trimethoxynaphthalene-1,5-dione has a molecular weight of 316.31 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enoyl]-4,6,8-trimethoxynaphthalene-1,5-dione is sourced from PubChem (CID 71504626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).