2-but-2-enoyl-4,6,8-trimethoxynaphthalene-1,5-dione

C17H16O6 — CID 78089985

IUPAC2-but-2-enoyl-4,6,8-trimethoxynaphthalene-1,5-dione
SMILESCC=CC(=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
InChIKeyCKKPHLIVNZHLHD-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.55
Rot. Bonds5

About 2-but-2-enoyl-4,6,8-trimethoxynaphthalene-1,5-dione

2-but-2-enoyl-4,6,8-trimethoxynaphthalene-1,5-dione (PubChem CID 78089985) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-but-2-enoyl-4,6,8-trimethoxynaphthalene-1,5-dione.

Molecular Properties

Compound Name2-but-2-enoyl-4,6,8-trimethoxynaphthalene-1,5-dione
PubChem CID78089985
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name2-but-2-enoyl-4,6,8-trimethoxynaphthalene-1,5-dione
SMILESCC=CC(=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
InChIKeyCKKPHLIVNZHLHD-UHFFFAOYSA-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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Related Compounds

(inverted exclamation markA)-CBCQ
CID 146657629
5,8,10-Trimethoxy-3-methyl-2,5-dihydroanthracene-1,9-dione
CID 19926680
5,6,7-Trimethoxy-3-methyl-2,5-dihydroanthracene-1,9-dione
CID 19926681
2-[(E)-but-2-enoyl]-4,6,8-trimethoxynaphthalene-1,5-dione
CID 71504626
1-[4-(6-Methoxycyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]ethanone
CID 131969329
4,9,10,15,20,21-Hexamethoxyhexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1,4,6,8,10,13,15,17,19,21,23,25-dodecaene-3,12-dione
CID 139767347
3-(2,4-dimethoxycyclohexa-1,3-dien-1-yl)-1-[(4R)-4-propoxycyclohexen-1-yl]propan-1-one
CID 141803104
2,4,8-Trimethoxy-6-prop-2-enoylnaphthalene-1,5-dione
CID 144552861
2,6-Dimethyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione
CID 146657619
2,2-Dimethyl-7-pentylchromene-5,8-dione
CID 146657626
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pentylchromene-5,8-dione
CID 146657628
2-methyl-7-pentyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chromene-5,8-dione
CID 146657632

Frequently Asked Questions

What is the IUPAC name of 2-but-2-enoyl-4,6,8-trimethoxynaphthalene-1,5-dione?
The IUPAC name of 2-but-2-enoyl-4,6,8-trimethoxynaphthalene-1,5-dione (CID 78089985) is 2-but-2-enoyl-4,6,8-trimethoxynaphthalene-1,5-dione.
What is the SMILES notation for 2-but-2-enoyl-4,6,8-trimethoxynaphthalene-1,5-dione?
The canonical SMILES for 2-but-2-enoyl-4,6,8-trimethoxynaphthalene-1,5-dione is CC=CC(=O)C1=CC(OC)=C2C(=O)C(OC)=CC(OC)=C2C1=O.
What is the InChIKey of 2-but-2-enoyl-4,6,8-trimethoxynaphthalene-1,5-dione?
The InChIKey is CKKPHLIVNZHLHD-UHFFFAOYSA-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.
What are the key properties of 2-but-2-enoyl-4,6,8-trimethoxynaphthalene-1,5-dione?
2-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-but-2-enoyl-4,6,8-trimethoxynaphthalene-1,5-dione is sourced from PubChem (CID 78089985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).