2-hydroxy-5-methoxy-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione

C12H16O4 — CID 10775500

IUPAC2-hydroxy-5-methoxy-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(O)=C(CCC(C)C)C1=O
InChIInChI=1S/C12H16O4/c1-7(2)4-5-8-11(14)9(13)6-10(16-3)12(8)15/h6-7,14H,4-5H2,1-3H3
InChIKeyLBOXOFYEGUBHLO-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.92
Rot. Bonds4

About 2-hydroxy-5-methoxy-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione

2-hydroxy-5-methoxy-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 10775500) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-hydroxy-5-methoxy-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-hydroxy-5-methoxy-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID10775500
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-hydroxy-5-methoxy-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(O)=C(CCC(C)C)C1=O
InChIInChI=1S/C12H16O4/c1-7(2)4-5-8-11(14)9(13)6-10(16-3)12(8)15/h6-7,14H,4-5H2,1-3H3
InChIKeyLBOXOFYEGUBHLO-UHFFFAOYSA-N
XLogP1.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-5-methoxy-3-pentylcyclohexa-2,5-diene-1,4-dione
CID 10036564
2-hydroxy-3-[16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-5-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione
CID 67882571
(4-hydroxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate
CID 4984594
3-hydroxy-5-methoxy-2-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)cyclohexa-2,5-diene-1,4-dione
CID 5318903
2-ethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione
CID 142779701
3-[5-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
CID 19757218
5,7-dihydroxy-2-methoxynaphthalene-1,4-dione
CID 71713819
2-[2-hydroxy-6-methoxy-4-[(Z)-pentadec-10-enyl]phenyl]-5-methoxy-3-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione
CID 102276389
2,6-dimethoxy-4-propylidenecyclohexa-2,5-dien-1-one
CID 11084737
3-methoxy-2-(3-methylbutyl)phenol
CID 141105088
4-hydroxy-5-(3-hydroxybutyl)-3-[3-hydroxy-2-(3-hydroxybutyl)-5,6-dioxocyclohexa-1,3-dien-1-yl]cyclohexa-3,5-diene-1,2-dione
CID 132550392
2-hydroxy-3-(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione
CID 66800320

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-methoxy-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-hydroxy-5-methoxy-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione (CID 10775500) is 2-hydroxy-5-methoxy-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-hydroxy-5-methoxy-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-hydroxy-5-methoxy-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C(O)=C(CCC(C)C)C1=O.
What is the InChIKey of 2-hydroxy-5-methoxy-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is LBOXOFYEGUBHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-7(2)4-5-8-11(14)9(13)6-10(16-3)12(8)15/h6-7,14H,4-5H2,1-3H3.
What are the key properties of 2-hydroxy-5-methoxy-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione?
2-hydroxy-5-methoxy-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 224.26 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-methoxy-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10775500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).