2-[(E)-but-2-enyl]-3-methylnaphthalene-1,4-dione

C15H14O2 — CID 70797928

IUPAC2-[(E)-but-2-enyl]-3-methylnaphthalene-1,4-dione
SMILESC/C=C/CC1=C(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H14O2/c1-3-4-7-11-10(2)14(16)12-8-5-6-9-13(12)15(11)17/h3-6,8-9H,7H2,1-2H3/b4-3+
InChIKeyYAEUABUOHCKOHW-ONEGZZNKSA-N
MW226.28 g/mol
LogP3.35
Rot. Bonds2

About 2-[(E)-but-2-enyl]-3-methylnaphthalene-1,4-dione

2-[(E)-but-2-enyl]-3-methylnaphthalene-1,4-dione (PubChem CID 70797928) has the molecular formula C15H14O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(E)-but-2-enyl]-3-methylnaphthalene-1,4-dione
PubChem CID70797928
Molecular FormulaC15H14O2
Molecular Weight226.28 g/mol
Exact Mass226.10
IUPAC Name2-[(E)-but-2-enyl]-3-methylnaphthalene-1,4-dione
SMILESC/C=C/CC1=C(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H14O2/c1-3-4-7-11-10(2)14(16)12-8-5-6-9-13(12)15(11)17/h3-6,8-9H,7H2,1-2H3/b4-3+
InChIKeyYAEUABUOHCKOHW-ONEGZZNKSA-N
XLogP3.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-enyl]-3-methylnaphthalene-1,4-dione?
The IUPAC name of 2-[(E)-but-2-enyl]-3-methylnaphthalene-1,4-dione (CID 70797928) is 2-[(E)-but-2-enyl]-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-[(E)-but-2-enyl]-3-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-[(E)-but-2-enyl]-3-methylnaphthalene-1,4-dione is C/C=C/CC1=C(C)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(E)-but-2-enyl]-3-methylnaphthalene-1,4-dione?
The InChIKey is YAEUABUOHCKOHW-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H14O2/c1-3-4-7-11-10(2)14(16)12-8-5-6-9-13(12)15(11)17/h3-6,8-9H,7H2,1-2H3/b4-3+.
What are the key properties of 2-[(E)-but-2-enyl]-3-methylnaphthalene-1,4-dione?
2-[(E)-but-2-enyl]-3-methylnaphthalene-1,4-dione has a molecular weight of 226.28 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enyl]-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 70797928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).