5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)naphthalene-1,4-dione

C20H22O4 — CID 46885666

IUPAC5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)naphthalene-1,4-dione
SMILESCC(C)=CCOC1=C(CC=C(C)C)C(=O)c2cccc(O)c2C1=O
InChIInChI=1S/C20H22O4/c1-12(2)8-9-15-18(22)14-6-5-7-16(21)17(14)19(23)20(15)24-11-10-13(3)4/h5-8,10,21H,9,11H2,1-4H3
InChIKeyQFBHICQGNVCRDF-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.36
Rot. Bonds5

About 5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)naphthalene-1,4-dione

5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)naphthalene-1,4-dione (PubChem CID 46885666) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)naphthalene-1,4-dione
PubChem CID46885666
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)naphthalene-1,4-dione
SMILESCC(C)=CCOC1=C(CC=C(C)C)C(=O)c2cccc(O)c2C1=O
InChIInChI=1S/C20H22O4/c1-12(2)8-9-15-18(22)14-6-5-7-16(21)17(14)19(23)20(15)24-11-10-13(3)4/h5-8,10,21H,9,11H2,1-4H3
InChIKeyQFBHICQGNVCRDF-UHFFFAOYSA-N
XLogP4.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)naphthalene-1,4-dione?
The IUPAC name of 5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)naphthalene-1,4-dione (CID 46885666) is 5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)naphthalene-1,4-dione.
What is the SMILES notation for 5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)naphthalene-1,4-dione?
The canonical SMILES for 5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)naphthalene-1,4-dione is CC(C)=CCOC1=C(CC=C(C)C)C(=O)c2cccc(O)c2C1=O.
What is the InChIKey of 5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)naphthalene-1,4-dione?
The InChIKey is QFBHICQGNVCRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-12(2)8-9-15-18(22)14-6-5-7-16(21)17(14)19(23)20(15)24-11-10-13(3)4/h5-8,10,21H,9,11H2,1-4H3.
What are the key properties of 5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)naphthalene-1,4-dione?
5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)naphthalene-1,4-dione has a molecular weight of 326.39 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)naphthalene-1,4-dione is sourced from PubChem (CID 46885666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).