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

C11H14O5 — CID 151938996

IUPAC5-(methoxymethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCOCC1=CC(C)(C(=O)O)CC(C(=O)O)=C1
InChIInChI=1S/C11H14O5/c1-11(10(14)15)4-7(6-16-2)3-8(5-11)9(12)13/h3-4H,5-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyTUGJNPDXEFTZSN-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.06
Rot. Bonds4

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

5-(methoxymethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 151938996) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 5-(methoxymethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(methoxymethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID151938996
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name5-(methoxymethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCOCC1=CC(C)(C(=O)O)CC(C(=O)O)=C1
InChIInChI=1S/C11H14O5/c1-11(10(14)15)4-7(6-16-2)3-8(5-11)9(12)13/h3-4H,5-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyTUGJNPDXEFTZSN-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

Gelastatin B
CID 10444686
Gelastatin A
CID 10198812
3-(5-Hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoic acid
CID 91546105
Paralactonic acid C
CID 146683307
5-Methylcyclohexa-1,3-diene-1,3,5-tricarboxylic acid
CID 237713
4-[2-(2-Methylprop-2-enoyloxy)ethyl]cyclohexa-1,5-diene-1,2,4-tricarboxylic acid
CID 129315308
2,2-Difluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 149738831
1-Fluoro-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 149842125
5-Chloro-6-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 149875397
5-(Difluoromethoxy)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 149934634
5-Fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150282594
1,2-Difluoro-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150285394

Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 5-(methoxymethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 151938996) is 5-(methoxymethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(methoxymethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(methoxymethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is COCC1=CC(C)(C(=O)O)CC(C(=O)O)=C1.
What is the InChIKey of 5-(methoxymethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is TUGJNPDXEFTZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-11(10(14)15)4-7(6-16-2)3-8(5-11)9(12)13/h3-4H,5-6H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 5-(methoxymethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
5-(methoxymethyl)-1-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 5-(methoxymethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 151938996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).