bis(4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione);zinc

C30H28O6Zn — CID 10721329

IUPACbis(4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione);zinc
SMILESCC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O.CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O.[Zn]
InChIInChI=1S/2C15H14O3.Zn/c2*1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18;/h2*3-7,16H,8H2,1-2H3;
InChIKeyBQXUEBGCCXZHLG-UHFFFAOYSA-N
MW549.94 g/mol
LogP6.15
Rot. Bonds4

About bis(4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione);zinc

bis(4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione);zinc (PubChem CID 10721329) has the molecular formula C30H28O6Zn and a molecular weight of 549.94 g/mol. Its IUPAC name is bis(4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione);zinc.

Molecular Properties

Compound Namebis(4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione);zinc
PubChem CID10721329
Molecular FormulaC30H28O6Zn
Molecular Weight549.94 g/mol
Exact Mass548.12
IUPAC Namebis(4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione);zinc
SMILESCC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O.CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O.[Zn]
InChIInChI=1S/2C15H14O3.Zn/c2*1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18;/h2*3-7,16H,8H2,1-2H3;
InChIKeyBQXUEBGCCXZHLG-UHFFFAOYSA-N
XLogP6.15
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.94
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]naphthalene-1,2-dione
CID 6117237
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
3-[(E)-but-2-enyl]-4-hydroxynaphthalene-1,2-dione
CID 6091191
5-amino-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione
CID 68994013
2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione
CID 53361119
2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione
CID 53363554
2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxybutanoic acid
CID 57374859
4-hydroxy-3-[(2-methylphenyl)sulfanylmethyl]naphthalene-1,2-dione
CID 71569079
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 bis(4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione);zinc?
The IUPAC name of bis(4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione);zinc (CID 10721329) is bis(4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione);zinc.
What is the SMILES notation for bis(4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione);zinc?
The canonical SMILES for bis(4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione);zinc is CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O.CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O.[Zn].
What is the InChIKey of bis(4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione);zinc?
The InChIKey is BQXUEBGCCXZHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H14O3.Zn/c2*1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18;/h2*3-7,16H,8H2,1-2H3;.
What are the key properties of bis(4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione);zinc?
bis(4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione);zinc has a molecular weight of 549.94 g/mol, XLogP of 6.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione);zinc is sourced from PubChem (CID 10721329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).