2-[4-(carboxymethyl)-1,4-dimethylcyclohexa-2,5-dien-1-yl]acetic acid

C12H16O4 — CID 91425585

IUPAC2-[4-(carboxymethyl)-1,4-dimethylcyclohexa-2,5-dien-1-yl]acetic acid
SMILESCC1(CC(=O)O)C=CC(C)(CC(=O)O)C=C1
InChIInChI=1S/C12H16O4/c1-11(7-9(13)14)3-5-12(2,6-4-11)8-10(15)16/h3-6H,7-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyPVJLFQHGMMWESK-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.07
Rot. Bonds4

About 2-[4-(carboxymethyl)-1,4-dimethylcyclohexa-2,5-dien-1-yl]acetic acid

2-[4-(carboxymethyl)-1,4-dimethylcyclohexa-2,5-dien-1-yl]acetic acid (PubChem CID 91425585) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-1,4-dimethylcyclohexa-2,5-dien-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-1,4-dimethylcyclohexa-2,5-dien-1-yl]acetic acid
PubChem CID91425585
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-[4-(carboxymethyl)-1,4-dimethylcyclohexa-2,5-dien-1-yl]acetic acid
SMILESCC1(CC(=O)O)C=CC(C)(CC(=O)O)C=C1
InChIInChI=1S/C12H16O4/c1-11(7-9(13)14)3-5-12(2,6-4-11)8-10(15)16/h3-6H,7-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyPVJLFQHGMMWESK-UHFFFAOYSA-N
XLogP2.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-1,4-dimethylcyclohexa-2,5-dien-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-1,4-dimethylcyclohexa-2,5-dien-1-yl]acetic acid (CID 91425585) is 2-[4-(carboxymethyl)-1,4-dimethylcyclohexa-2,5-dien-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-1,4-dimethylcyclohexa-2,5-dien-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-1,4-dimethylcyclohexa-2,5-dien-1-yl]acetic acid is CC1(CC(=O)O)C=CC(C)(CC(=O)O)C=C1.
What is the InChIKey of 2-[4-(carboxymethyl)-1,4-dimethylcyclohexa-2,5-dien-1-yl]acetic acid?
The InChIKey is PVJLFQHGMMWESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-11(7-9(13)14)3-5-12(2,6-4-11)8-10(15)16/h3-6H,7-8H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[4-(carboxymethyl)-1,4-dimethylcyclohexa-2,5-dien-1-yl]acetic acid?
2-[4-(carboxymethyl)-1,4-dimethylcyclohexa-2,5-dien-1-yl]acetic acid has a molecular weight of 224.26 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-1,4-dimethylcyclohexa-2,5-dien-1-yl]acetic acid is sourced from PubChem (CID 91425585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).