4-hydroxy-5-methoxy-7-methyl-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid

C10H10O5 — CID 130407749

IUPAC4-hydroxy-5-methoxy-7-methyl-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid
SMILESCOc1cc(C)c(C(=O)O)cc(=O)c1O
InChIInChI=1S/C10H10O5/c1-5-3-8(15-2)9(12)7(11)4-6(5)10(13)14/h3-4H,1-2H3,(H,11,12)(H,13,14)
InChIKeyQLRMBENWMRNIEP-UHFFFAOYSA-N
MW210.18 g/mol
LogP0.77
Rot. Bonds2

About 4-hydroxy-5-methoxy-7-methyl-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid

4-hydroxy-5-methoxy-7-methyl-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid (PubChem CID 130407749) has the molecular formula C10H10O5 and a molecular weight of 210.18 g/mol. Its IUPAC name is 4-hydroxy-5-methoxy-7-methyl-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-5-methoxy-7-methyl-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid
PubChem CID130407749
Molecular FormulaC10H10O5
Molecular Weight210.18 g/mol
Exact Mass210.05
IUPAC Name4-hydroxy-5-methoxy-7-methyl-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid
SMILESCOc1cc(C)c(C(=O)O)cc(=O)c1O
InChIInChI=1S/C10H10O5/c1-5-3-8(15-2)9(12)7(11)4-6(5)10(13)14/h3-4H,1-2H3,(H,11,12)(H,13,14)
InChIKeyQLRMBENWMRNIEP-UHFFFAOYSA-N
XLogP0.77
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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4-(bromomethyl)-5-methoxy-2-methylbenzoic acid
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4-(4-carboxy-2,5-dimethylphenoxy)-2,5-dimethylbenzoic acid
CID 139991122
5-amino-2-hydroxy-3-methoxybenzoic acid
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4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
CID 162313209
CID 162313209
5-(2,6-dimethoxyphenyl)-2-methylbenzoic acid
CID 116810848
2-hydroxy-3-methoxy-5-sulfobenzoic acid
CID 139951526
4,5-dimethoxy-2-methylbenzoyl bromide
CID 116924582
5-[carboxy(hydroxy)methyl]-2-hydroxy-3-methoxybenzoic acid
CID 117356941

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methoxy-7-methyl-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid?
The IUPAC name of 4-hydroxy-5-methoxy-7-methyl-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid (CID 130407749) is 4-hydroxy-5-methoxy-7-methyl-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-5-methoxy-7-methyl-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-5-methoxy-7-methyl-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid is COc1cc(C)c(C(=O)O)cc(=O)c1O.
What is the InChIKey of 4-hydroxy-5-methoxy-7-methyl-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid?
The InChIKey is QLRMBENWMRNIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5/c1-5-3-8(15-2)9(12)7(11)4-6(5)10(13)14/h3-4H,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 4-hydroxy-5-methoxy-7-methyl-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid?
4-hydroxy-5-methoxy-7-methyl-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid has a molecular weight of 210.18 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methoxy-7-methyl-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid is sourced from PubChem (CID 130407749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).