4-hydroxy-6-methyl-5-methylidenecyclohepta-3,6-diene-1,2-dione

C9H8O3 — CID 101190042

IUPAC4-hydroxy-6-methyl-5-methylidenecyclohepta-3,6-diene-1,2-dione
SMILESC=C1C(C)=CC(=O)C(=O)C=C1O
InChIInChI=1S/C9H8O3/c1-5-3-8(11)9(12)4-7(10)6(5)2/h3-4,10H,2H2,1H3
InChIKeyOSNBULSASRYHBD-UHFFFAOYSA-N
MW164.16 g/mol
LogP1.08
Rot. Bonds

About 4-hydroxy-6-methyl-5-methylidenecyclohepta-3,6-diene-1,2-dione

4-hydroxy-6-methyl-5-methylidenecyclohepta-3,6-diene-1,2-dione (PubChem CID 101190042) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-5-methylidenecyclohepta-3,6-diene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-6-methyl-5-methylidenecyclohepta-3,6-diene-1,2-dione
PubChem CID101190042
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name4-hydroxy-6-methyl-5-methylidenecyclohepta-3,6-diene-1,2-dione
SMILESC=C1C(C)=CC(=O)C(=O)C=C1O
InChIInChI=1S/C9H8O3/c1-5-3-8(11)9(12)4-7(10)6(5)2/h3-4,10H,2H2,1H3
InChIKeyOSNBULSASRYHBD-UHFFFAOYSA-N
XLogP1.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-Hydroxy-5-methylquinone
CID 69212
4-Acetyltropolone
CID 596299
2-Hydroxy-3-methyl-5-(3-methylbut-2-enyl)-1,4-benzoquinone
CID 6480939
3,7-Dimethyltropolone
CID 13403206
2,3-Dihydroxy-4-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one
CID 12309318
2,7-Dihydroxy-4-methyl-cyclohepta-2,4,6-trien-1-one
CID 2755148
2-Hydroxy-3,5-dimethyl-2,5-cyclohexadiene-1,4-dione
CID 3014147
2-Hydroxy-3,5,7-trimethylcyclohepta-2,4,6-trien-1-one
CID 4127804
AN-584/43416481
CID 4168555
4-Ethyl-5-hydroxycyclohexa-3,5-diene-1,2-dione
CID 14951782
4-Ethyl-2-hydroxy-7-methylcyclohepta-2,4,6-trien-1-one
CID 156279126
(3Z)-4-hydroxy-5-methylhexa-3,5-dien-2-one
CID 89188206

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-5-methylidenecyclohepta-3,6-diene-1,2-dione?
The IUPAC name of 4-hydroxy-6-methyl-5-methylidenecyclohepta-3,6-diene-1,2-dione (CID 101190042) is 4-hydroxy-6-methyl-5-methylidenecyclohepta-3,6-diene-1,2-dione.
What is the SMILES notation for 4-hydroxy-6-methyl-5-methylidenecyclohepta-3,6-diene-1,2-dione?
The canonical SMILES for 4-hydroxy-6-methyl-5-methylidenecyclohepta-3,6-diene-1,2-dione is C=C1C(C)=CC(=O)C(=O)C=C1O.
What is the InChIKey of 4-hydroxy-6-methyl-5-methylidenecyclohepta-3,6-diene-1,2-dione?
The InChIKey is OSNBULSASRYHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c1-5-3-8(11)9(12)4-7(10)6(5)2/h3-4,10H,2H2,1H3.
What are the key properties of 4-hydroxy-6-methyl-5-methylidenecyclohepta-3,6-diene-1,2-dione?
4-hydroxy-6-methyl-5-methylidenecyclohepta-3,6-diene-1,2-dione has a molecular weight of 164.16 g/mol, XLogP of 1.08, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-5-methylidenecyclohepta-3,6-diene-1,2-dione is sourced from PubChem (CID 101190042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).