1-(methoxymethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C11H14O5 — CID 151357470

IUPAC1-(methoxymethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCOCC1(C(=O)O)C=C(C)C=C(C(=O)O)C1
InChIInChI=1S/C11H14O5/c1-7-3-8(9(12)13)5-11(4-7,6-16-2)10(14)15/h3-4H,5-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyONTRHCCZNZWNQH-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.06
Rot. Bonds4

About 1-(methoxymethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-(methoxymethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 151357470) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 1-(methoxymethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-(methoxymethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID151357470
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name1-(methoxymethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCOCC1(C(=O)O)C=C(C)C=C(C(=O)O)C1
InChIInChI=1S/C11H14O5/c1-7-3-8(9(12)13)5-11(4-7,6-16-2)10(14)15/h3-4H,5-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyONTRHCCZNZWNQH-UHFFFAOYSA-N
XLogP1.06
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-Methylcyclohexa-1,3-diene-1,3,5-tricarboxylic acid
CID 237713
5-Fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150282594
6-Fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150383560
2-Fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 151936670
2-(2,2-Difluoroethoxy)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174859994
1,3-Di(methoxymethyl)benzoic acid
CID 129695521
Cyclohexa-2,4-diene-1,1,3,5-tetracarboxylic acid
CID 20309179
1-(Methoxymethyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 66811394
6-Hydroxy-3,5,5-trimethylcyclohexa-1,3-diene-1-carboxylic acid
CID 66873486
Cyclohexa-3,5-diene-1,1,3-tricarboxylic acid
CID 70304305
1,5-Bis(ethoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 70613829
1,5-Bis(propoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 70614030

Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-(methoxymethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 151357470) is 1-(methoxymethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-(methoxymethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-(methoxymethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is COCC1(C(=O)O)C=C(C)C=C(C(=O)O)C1.
What is the InChIKey of 1-(methoxymethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is ONTRHCCZNZWNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-7-3-8(9(12)13)5-11(4-7,6-16-2)10(14)15/h3-4H,5-6H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 1-(methoxymethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-(methoxymethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 226.23 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 151357470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).