5-(hydroxymethyl)-3-methoxy-4-methylcyclohexa-3,5-diene-1,2-dione

C9H10O4 — CID 134953629

IUPAC5-(hydroxymethyl)-3-methoxy-4-methylcyclohexa-3,5-diene-1,2-dione
SMILESCOC1=C(C)C(CO)=CC(=O)C1=O
InChIInChI=1S/C9H10O4/c1-5-6(4-10)3-7(11)8(12)9(5)13-2/h3,10H,4H2,1-2H3
InChIKeyFDLRZKIGENDLHV-UHFFFAOYSA-N
MW182.17 g/mol
LogP-0.02
Rot. Bonds2

About 5-(hydroxymethyl)-3-methoxy-4-methylcyclohexa-3,5-diene-1,2-dione

5-(hydroxymethyl)-3-methoxy-4-methylcyclohexa-3,5-diene-1,2-dione (PubChem CID 134953629) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 5-(hydroxymethyl)-3-methoxy-4-methylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name5-(hydroxymethyl)-3-methoxy-4-methylcyclohexa-3,5-diene-1,2-dione
PubChem CID134953629
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name5-(hydroxymethyl)-3-methoxy-4-methylcyclohexa-3,5-diene-1,2-dione
SMILESCOC1=C(C)C(CO)=CC(=O)C1=O
InChIInChI=1S/C9H10O4/c1-5-6(4-10)3-7(11)8(12)9(5)13-2/h3,10H,4H2,1-2H3
InChIKeyFDLRZKIGENDLHV-UHFFFAOYSA-N
XLogP-0.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 5-0.02
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': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-Hydroxymethyl-6-methoxybenzoquinone
CID 321309
2-Hydroxy-3,5,7-tris(hydroxymethyl)-1-cyclohepta-2,4,6-trienone
CID 741311
(E)-3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dienyl)-2-methylpropenoic acid
CID 25235419
2-(Hydroxymethyl)-5-methoxy-2,5-cyclohexadiene-1,4-dione
CID 182647
3,5,7-Tris(hydroxymethyl)-2-methoxycyclohepta-2,4,6-trienone
CID 906069
2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-6-methoxy-3,5-dimethyl-
CID 156674
Nemanolone C
CID 137248626
Nemanolone E
CID 137248627
5-(Hydroxymethyl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 354339
2,3-Dimethoxy-5-hydroxymethyl-6-methyl-1,4-benzoquinone
CID 11665650
2,3-Bis(hydroxymethyl)-5,6-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 117692919
1-[2-[(1E,3Z)-2-fluoropenta-1,3-dienoxy]-4,6-dihydroxycyclohexa-1,5-dien-1-yl]ethanone
CID 164116912

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-3-methoxy-4-methylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 5-(hydroxymethyl)-3-methoxy-4-methylcyclohexa-3,5-diene-1,2-dione (CID 134953629) is 5-(hydroxymethyl)-3-methoxy-4-methylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 5-(hydroxymethyl)-3-methoxy-4-methylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 5-(hydroxymethyl)-3-methoxy-4-methylcyclohexa-3,5-diene-1,2-dione is COC1=C(C)C(CO)=CC(=O)C1=O.
What is the InChIKey of 5-(hydroxymethyl)-3-methoxy-4-methylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is FDLRZKIGENDLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-5-6(4-10)3-7(11)8(12)9(5)13-2/h3,10H,4H2,1-2H3.
What are the key properties of 5-(hydroxymethyl)-3-methoxy-4-methylcyclohexa-3,5-diene-1,2-dione?
5-(hydroxymethyl)-3-methoxy-4-methylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 182.17 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-3-methoxy-4-methylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 134953629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).