4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]naphthalene-1,2-dione

C15H14O4 — CID 6117237

IUPAC4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]naphthalene-1,2-dione
SMILESC/C(=C\CC1=C(O)c2ccccc2C(=O)C1=O)CO
InChIInChI=1S/C15H14O4/c1-9(8-16)6-7-12-13(17)10-4-2-3-5-11(10)14(18)15(12)19/h2-6,16-17H,7-8H2,1H3/b9-6+
InChIKeyYJMIIMYBDZPSBH-RMKNXTFCSA-N
MW258.27 g/mol
LogP2.05
Rot. Bonds3

About 4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]naphthalene-1,2-dione

4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]naphthalene-1,2-dione (PubChem CID 6117237) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is 4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]naphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]naphthalene-1,2-dione
PubChem CID6117237
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]naphthalene-1,2-dione
SMILESC/C(=C\CC1=C(O)c2ccccc2C(=O)C1=O)CO
InChIInChI=1S/C15H14O4/c1-9(8-16)6-7-12-13(17)10-4-2-3-5-11(10)14(18)15(12)19/h2-6,16-17H,7-8H2,1H3/b9-6+
InChIKeyYJMIIMYBDZPSBH-RMKNXTFCSA-N
XLogP2.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]naphthalene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione);zinc
CID 10721329
3-[(E)-but-2-enyl]-4-hydroxynaphthalene-1,2-dione
CID 6091191
3-hydroxy-2-(3-methylbut-2-enyl)-4-methylidenenaphthalen-1-one
CID 138466079
3,3-dimethyl-2,4-dihydro-1H-phenanthrene-9,10-dione;4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione
CID 162198001
2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione
CID 53361119
5-amino-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione
CID 68994013
2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione
CID 53363554
4-hydroxy-3-[(2-methylphenyl)sulfanylmethyl]naphthalene-1,2-dione
CID 71569079
2-methyl-3-[(E)-3,7,8-trimethylnon-2-enyl]naphthalene-1,4-dione
CID 163971025
2-methyl-3-(3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaenyl)naphthalene-1,4-dione
CID 25201329
2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59-pentadecamethylhexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58-pentadecaenyl]naphthalene-1,4-dione
CID 101282289
4-hydroxy-3-[(4-methylsulfanylphenyl)sulfanylmethyl]naphthalene-1,2-dione
CID 71569075

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]naphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]naphthalene-1,2-dione (CID 6117237) is 4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]naphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]naphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]naphthalene-1,2-dione is C/C(=C\CC1=C(O)c2ccccc2C(=O)C1=O)CO.
What is the InChIKey of 4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]naphthalene-1,2-dione?
The InChIKey is YJMIIMYBDZPSBH-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H14O4/c1-9(8-16)6-7-12-13(17)10-4-2-3-5-11(10)14(18)15(12)19/h2-6,16-17H,7-8H2,1H3/b9-6+.
What are the key properties of 4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]naphthalene-1,2-dione?
4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]naphthalene-1,2-dione has a molecular weight of 258.27 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]naphthalene-1,2-dione is sourced from PubChem (CID 6117237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).