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

C14H12O3 — CID 6091191

IUPAC3-[(E)-but-2-enyl]-4-hydroxynaphthalene-1,2-dione
SMILESC/C=C/CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C14H12O3/c1-2-3-6-11-12(15)9-7-4-5-8-10(9)13(16)14(11)17/h2-5,7-8,15H,6H2,1H3/b3-2+
InChIKeyGDTXHKWKCGQTQH-NSCUHMNNSA-N
MW228.25 g/mol
LogP2.69
Rot. Bonds2

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

3-[(E)-but-2-enyl]-4-hydroxynaphthalene-1,2-dione (PubChem CID 6091191) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-[(E)-but-2-enyl]-4-hydroxynaphthalene-1,2-dione.

Molecular Properties

Compound Name3-[(E)-but-2-enyl]-4-hydroxynaphthalene-1,2-dione
PubChem CID6091191
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Name3-[(E)-but-2-enyl]-4-hydroxynaphthalene-1,2-dione
SMILESC/C=C/CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C14H12O3/c1-2-3-6-11-12(15)9-7-4-5-8-10(9)13(16)14(11)17/h2-5,7-8,15H,6H2,1H3/b3-2+
InChIKeyGDTXHKWKCGQTQH-NSCUHMNNSA-N
XLogP2.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-enyl]-4-hydroxynaphthalene-1,2-dione?
The IUPAC name of 3-[(E)-but-2-enyl]-4-hydroxynaphthalene-1,2-dione (CID 6091191) is 3-[(E)-but-2-enyl]-4-hydroxynaphthalene-1,2-dione.
What is the SMILES notation for 3-[(E)-but-2-enyl]-4-hydroxynaphthalene-1,2-dione?
The canonical SMILES for 3-[(E)-but-2-enyl]-4-hydroxynaphthalene-1,2-dione is C/C=C/CC1=C(O)c2ccccc2C(=O)C1=O.
What is the InChIKey of 3-[(E)-but-2-enyl]-4-hydroxynaphthalene-1,2-dione?
The InChIKey is GDTXHKWKCGQTQH-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H12O3/c1-2-3-6-11-12(15)9-7-4-5-8-10(9)13(16)14(11)17/h2-5,7-8,15H,6H2,1H3/b3-2+.
What are the key properties of 3-[(E)-but-2-enyl]-4-hydroxynaphthalene-1,2-dione?
3-[(E)-but-2-enyl]-4-hydroxynaphthalene-1,2-dione has a molecular weight of 228.25 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enyl]-4-hydroxynaphthalene-1,2-dione is sourced from PubChem (CID 6091191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).