4-hydroxy-8-methoxy-3-(3-methylbut-1-enyl)naphthalene-1,2-dione

C16H16O4 — CID 71443358

IUPAC4-hydroxy-8-methoxy-3-(3-methylbut-1-enyl)naphthalene-1,2-dione
SMILESCOc1cccc2c1C(=O)C(=O)C(C=CC(C)C)=C2O
InChIInChI=1S/C16H16O4/c1-9(2)7-8-11-14(17)10-5-4-6-12(20-3)13(10)16(19)15(11)18/h4-9,17H,1-3H3
InChIKeyHOIKLCRURBESFD-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.94
Rot. Bonds3

About 4-hydroxy-8-methoxy-3-(3-methylbut-1-enyl)naphthalene-1,2-dione

4-hydroxy-8-methoxy-3-(3-methylbut-1-enyl)naphthalene-1,2-dione (PubChem CID 71443358) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-hydroxy-8-methoxy-3-(3-methylbut-1-enyl)naphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-8-methoxy-3-(3-methylbut-1-enyl)naphthalene-1,2-dione
PubChem CID71443358
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name4-hydroxy-8-methoxy-3-(3-methylbut-1-enyl)naphthalene-1,2-dione
SMILESCOc1cccc2c1C(=O)C(=O)C(C=CC(C)C)=C2O
InChIInChI=1S/C16H16O4/c1-9(2)7-8-11-14(17)10-5-4-6-12(20-3)13(10)16(19)15(11)18/h4-9,17H,1-3H3
InChIKeyHOIKLCRURBESFD-UHFFFAOYSA-N
XLogP2.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.94
H-Bond Donors ≤ 51
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'}

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Related Compounds

1,5-dimethoxyfluoren-9-one
CID 19594782
1-hydroxy-2-(1-hydroxyethyl)-8-methoxyanthracene-9,10-dione
CID 11300971
2-(1-hydroxyethyl)-8-methoxybenzo[f][1]benzofuran-4,9-dione
CID 14861205
1-(2-hydroxyethoxy)-5-methoxyanthracene-9,10-dione
CID 90269328
5-methoxy-9,10-dioxoanthracene-2-carbaldehyde
CID 95931045
4-hydroxy-3-[(Z)-prop-1-enyl]naphthalene-1,2-dione
CID 21160878
(1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate
CID 67569882
5-methoxy-2-(5-methoxy-3-methyl-1,4-dioxonaphthalen-2-yl)-3-methylnaphthalene-1,4-dione
CID 633617
dimethyl 5-methoxy-1,4-dioxonaphthalene-2,3-dicarboxylate
CID 10470278
1-hydroxy-8-methoxy-2-(2-methylprop-1-enyl)anthracene-9,10-dione
CID 10086578
5-hydroxy-4,9-dimethoxy-2-methyl-10-oxobenzo[b]fluorene-11-diazonium
CID 10783760
1-methoxy-5-prop-2-enoxyanthracene-9,10-dione
CID 100970619

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-8-methoxy-3-(3-methylbut-1-enyl)naphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-8-methoxy-3-(3-methylbut-1-enyl)naphthalene-1,2-dione (CID 71443358) is 4-hydroxy-8-methoxy-3-(3-methylbut-1-enyl)naphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-8-methoxy-3-(3-methylbut-1-enyl)naphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-8-methoxy-3-(3-methylbut-1-enyl)naphthalene-1,2-dione is COc1cccc2c1C(=O)C(=O)C(C=CC(C)C)=C2O.
What is the InChIKey of 4-hydroxy-8-methoxy-3-(3-methylbut-1-enyl)naphthalene-1,2-dione?
The InChIKey is HOIKLCRURBESFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-9(2)7-8-11-14(17)10-5-4-6-12(20-3)13(10)16(19)15(11)18/h4-9,17H,1-3H3.
What are the key properties of 4-hydroxy-8-methoxy-3-(3-methylbut-1-enyl)naphthalene-1,2-dione?
4-hydroxy-8-methoxy-3-(3-methylbut-1-enyl)naphthalene-1,2-dione has a molecular weight of 272.30 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-8-methoxy-3-(3-methylbut-1-enyl)naphthalene-1,2-dione is sourced from PubChem (CID 71443358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).