2-[1-(carboxymethyl)-5-methylcyclohex-3-en-1-yl]acetic acid

C11H16O4 — CID 21482418

IUPAC2-[1-(carboxymethyl)-5-methylcyclohex-3-en-1-yl]acetic acid
SMILESCC1C=CCC(CC(=O)O)(CC(=O)O)C1
InChIInChI=1S/C11H16O4/c1-8-3-2-4-11(5-8,6-9(12)13)7-10(14)15/h2-3,8H,4-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyFVTDBBSWBGDCSP-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.91
Rot. Bonds4

About 2-[1-(carboxymethyl)-5-methylcyclohex-3-en-1-yl]acetic acid

2-[1-(carboxymethyl)-5-methylcyclohex-3-en-1-yl]acetic acid (PubChem CID 21482418) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 2-[1-(carboxymethyl)-5-methylcyclohex-3-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(carboxymethyl)-5-methylcyclohex-3-en-1-yl]acetic acid
PubChem CID21482418
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name2-[1-(carboxymethyl)-5-methylcyclohex-3-en-1-yl]acetic acid
SMILESCC1C=CCC(CC(=O)O)(CC(=O)O)C1
InChIInChI=1S/C11H16O4/c1-8-3-2-4-11(5-8,6-9(12)13)7-10(14)15/h2-3,8H,4-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyFVTDBBSWBGDCSP-UHFFFAOYSA-N
XLogP1.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.91
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-[1-(carboxymethyl)-5-methylcyclohex-3-en-1-yl]acetic acid?
The IUPAC name of 2-[1-(carboxymethyl)-5-methylcyclohex-3-en-1-yl]acetic acid (CID 21482418) is 2-[1-(carboxymethyl)-5-methylcyclohex-3-en-1-yl]acetic acid.
What is the SMILES notation for 2-[1-(carboxymethyl)-5-methylcyclohex-3-en-1-yl]acetic acid?
The canonical SMILES for 2-[1-(carboxymethyl)-5-methylcyclohex-3-en-1-yl]acetic acid is CC1C=CCC(CC(=O)O)(CC(=O)O)C1.
What is the InChIKey of 2-[1-(carboxymethyl)-5-methylcyclohex-3-en-1-yl]acetic acid?
The InChIKey is FVTDBBSWBGDCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-8-3-2-4-11(5-8,6-9(12)13)7-10(14)15/h2-3,8H,4-7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[1-(carboxymethyl)-5-methylcyclohex-3-en-1-yl]acetic acid?
2-[1-(carboxymethyl)-5-methylcyclohex-3-en-1-yl]acetic acid has a molecular weight of 212.24 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(carboxymethyl)-5-methylcyclohex-3-en-1-yl]acetic acid is sourced from PubChem (CID 21482418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).