6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid

C11H14O4 — CID 141402416

IUPAC6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC(=O)C1(O)C(C)=CC=CC1C(=O)O
InChIInChI=1S/C11H14O4/c1-3-9(12)11(15)7(2)5-4-6-8(11)10(13)14/h4-6,8,15H,3H2,1-2H3,(H,13,14)
InChIKeySJVBJQPBJQUEHX-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.91
Rot. Bonds3

About 6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid

6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 141402416) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID141402416
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC(=O)C1(O)C(C)=CC=CC1C(=O)O
InChIInChI=1S/C11H14O4/c1-3-9(12)11(15)7(2)5-4-6-8(11)10(13)14/h4-6,8,15H,3H2,1-2H3,(H,13,14)
InChIKeySJVBJQPBJQUEHX-UHFFFAOYSA-N
XLogP0.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Acetylsalicylic acid
CID 17841705
2-Acetyl-3,5-dibromosalicylic acid
CID 57350758
p-Dihydroxy-phenylpyruvic acid
CID 129671812
2,3-Diacetylphloroglucinol
CID 132277502
1-Hydroxyphenyllactic acid
CID 177256113
5,6-Ditert-butyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
CID 21116373
Magnesium bis(6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate)
CID 71434987
ZINC bis(6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate)
CID 170845352
6-Ethyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
CID 17900828
5,6-Dihydroxy-6-propylcyclohexa-2,4-diene-1-carboxylic acid
CID 17972242
6-Ethyl-2,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
CID 17972244
2-(1-Hydroxy-5,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetic acid
CID 18354335

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid (CID 141402416) is 6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid is CCC(=O)C1(O)C(C)=CC=CC1C(=O)O.
What is the InChIKey of 6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is SJVBJQPBJQUEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-3-9(12)11(15)7(2)5-4-6-8(11)10(13)14/h4-6,8,15H,3H2,1-2H3,(H,13,14).
What are the key properties of 6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid?
6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 141402416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).