6-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid

C9H10O4 — CID 139471592

IUPAC6-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid
SMILESCC1CC=C(C(=O)O)C=C1C(=O)O
InChIInChI=1S/C9H10O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h3-5H,2H2,1H3,(H,10,11)(H,12,13)
InChIKeySKZNBMCGVBRHAZ-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.05
Rot. Bonds2

About 6-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid

6-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid (PubChem CID 139471592) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 6-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name6-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid
PubChem CID139471592
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name6-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid
SMILESCC1CC=C(C(=O)O)C=C1C(=O)O
InChIInChI=1S/C9H10O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h3-5H,2H2,1H3,(H,10,11)(H,12,13)
InChIKeySKZNBMCGVBRHAZ-UHFFFAOYSA-N
XLogP1.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dihydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 154986965
5-bromo-4-methylcyclohexa-1,5-diene-1-carbonyl chloride
CID 123339926
(4R,6R)-6-hydroxy-4-methylcyclohexene-1-carboxylic acid
CID 45116545
[(6R)-3-carbamoyl-6-methylcyclohexa-1,3-dien-1-yl]boronic acid
CID 89383473
5-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 14219118
2,7-dimethyl-2H-azepine-5-carboxylic acid
CID 144975741
(1R,7R,9aS)-1-hydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carboxylic acid
CID 95790319
5-formyl-3-methyl-3,4-dihydronaphthalene-2-carboxylic acid
CID 91476204
1,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene;ethane
CID 156650875
5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid
CID 149049652
5-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-diene-1-carboxylic acid
CID 146936545
7-(hydroxymethyl)-1-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
CID 72524953

Frequently Asked Questions

What is the IUPAC name of 6-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid?
The IUPAC name of 6-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid (CID 139471592) is 6-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 6-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid?
The canonical SMILES for 6-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid is CC1CC=C(C(=O)O)C=C1C(=O)O.
What is the InChIKey of 6-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid?
The InChIKey is SKZNBMCGVBRHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h3-5H,2H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 6-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid?
6-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid has a molecular weight of 182.17 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 139471592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).