2-[(E)-2-butyl-6-methoxy-3-oxohex-1-enyl]-3-methylnaphthalene-1,4-dione

C22H26O4 — CID 162263345

IUPAC2-[(E)-2-butyl-6-methoxy-3-oxohex-1-enyl]-3-methylnaphthalene-1,4-dione
SMILESCCCC/C(=C\C1=C(C)C(=O)c2ccccc2C1=O)C(=O)CCCOC
InChIInChI=1S/C22H26O4/c1-4-5-9-16(20(23)12-8-13-26-3)14-19-15(2)21(24)17-10-6-7-11-18(17)22(19)25/h6-7,10-11,14H,4-5,8-9,12-13H2,1-3H3/b16-14+
InChIKeyZZOFMIWBIUKZIS-JQIJEIRASA-N
MW354.45 g/mol
LogP4.49
Rot. Bonds9

About 2-[(E)-2-butyl-6-methoxy-3-oxohex-1-enyl]-3-methylnaphthalene-1,4-dione

2-[(E)-2-butyl-6-methoxy-3-oxohex-1-enyl]-3-methylnaphthalene-1,4-dione (PubChem CID 162263345) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[(E)-2-butyl-6-methoxy-3-oxohex-1-enyl]-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(E)-2-butyl-6-methoxy-3-oxohex-1-enyl]-3-methylnaphthalene-1,4-dione
PubChem CID162263345
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name2-[(E)-2-butyl-6-methoxy-3-oxohex-1-enyl]-3-methylnaphthalene-1,4-dione
SMILESCCCC/C(=C\C1=C(C)C(=O)c2ccccc2C1=O)C(=O)CCCOC
InChIInChI=1S/C22H26O4/c1-4-5-9-16(20(23)12-8-13-26-3)14-19-15(2)21(24)17-10-6-7-11-18(17)22(19)25/h6-7,10-11,14H,4-5,8-9,12-13H2,1-3H3/b16-14+
InChIKeyZZOFMIWBIUKZIS-JQIJEIRASA-N
XLogP4.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-2-butyl-6-methoxy-3-oxohex-1-enyl]-3-methylnaphthalene-1,4-dione?
The IUPAC name of 2-[(E)-2-butyl-6-methoxy-3-oxohex-1-enyl]-3-methylnaphthalene-1,4-dione (CID 162263345) is 2-[(E)-2-butyl-6-methoxy-3-oxohex-1-enyl]-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-[(E)-2-butyl-6-methoxy-3-oxohex-1-enyl]-3-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-[(E)-2-butyl-6-methoxy-3-oxohex-1-enyl]-3-methylnaphthalene-1,4-dione is CCCC/C(=C\C1=C(C)C(=O)c2ccccc2C1=O)C(=O)CCCOC.
What is the InChIKey of 2-[(E)-2-butyl-6-methoxy-3-oxohex-1-enyl]-3-methylnaphthalene-1,4-dione?
The InChIKey is ZZOFMIWBIUKZIS-JQIJEIRASA-N. The full InChI is InChI=1S/C22H26O4/c1-4-5-9-16(20(23)12-8-13-26-3)14-19-15(2)21(24)17-10-6-7-11-18(17)22(19)25/h6-7,10-11,14H,4-5,8-9,12-13H2,1-3H3/b16-14+.
What are the key properties of 2-[(E)-2-butyl-6-methoxy-3-oxohex-1-enyl]-3-methylnaphthalene-1,4-dione?
2-[(E)-2-butyl-6-methoxy-3-oxohex-1-enyl]-3-methylnaphthalene-1,4-dione has a molecular weight of 354.45 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-butyl-6-methoxy-3-oxohex-1-enyl]-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 162263345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).