3-[5-(carboxymethyl)-2-methyl-6-oxocyclohexen-1-yl]propanoic acid

C12H16O5 — CID 70679526

IUPAC3-[5-(carboxymethyl)-2-methyl-6-oxocyclohexen-1-yl]propanoic acid
SMILESCC1=C(CCC(=O)O)C(=O)C(CC(=O)O)CC1
InChIInChI=1S/C12H16O5/c1-7-2-3-8(6-11(15)16)12(17)9(7)4-5-10(13)14/h8H,2-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyDIYAJCZNILQSLP-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.62
Rot. Bonds5

About 3-[5-(carboxymethyl)-2-methyl-6-oxocyclohexen-1-yl]propanoic acid

3-[5-(carboxymethyl)-2-methyl-6-oxocyclohexen-1-yl]propanoic acid (PubChem CID 70679526) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 3-[5-(carboxymethyl)-2-methyl-6-oxocyclohexen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(carboxymethyl)-2-methyl-6-oxocyclohexen-1-yl]propanoic acid
PubChem CID70679526
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name3-[5-(carboxymethyl)-2-methyl-6-oxocyclohexen-1-yl]propanoic acid
SMILESCC1=C(CCC(=O)O)C(=O)C(CC(=O)O)CC1
InChIInChI=1S/C12H16O5/c1-7-2-3-8(6-11(15)16)12(17)9(7)4-5-10(13)14/h8H,2-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyDIYAJCZNILQSLP-UHFFFAOYSA-N
XLogP1.62
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(carboxymethyl)-2-methyl-6-oxocyclohexen-1-yl]propanoic acid?
The IUPAC name of 3-[5-(carboxymethyl)-2-methyl-6-oxocyclohexen-1-yl]propanoic acid (CID 70679526) is 3-[5-(carboxymethyl)-2-methyl-6-oxocyclohexen-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-(carboxymethyl)-2-methyl-6-oxocyclohexen-1-yl]propanoic acid?
The canonical SMILES for 3-[5-(carboxymethyl)-2-methyl-6-oxocyclohexen-1-yl]propanoic acid is CC1=C(CCC(=O)O)C(=O)C(CC(=O)O)CC1.
What is the InChIKey of 3-[5-(carboxymethyl)-2-methyl-6-oxocyclohexen-1-yl]propanoic acid?
The InChIKey is DIYAJCZNILQSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-7-2-3-8(6-11(15)16)12(17)9(7)4-5-10(13)14/h8H,2-6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-[5-(carboxymethyl)-2-methyl-6-oxocyclohexen-1-yl]propanoic acid?
3-[5-(carboxymethyl)-2-methyl-6-oxocyclohexen-1-yl]propanoic acid has a molecular weight of 240.25 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(carboxymethyl)-2-methyl-6-oxocyclohexen-1-yl]propanoic acid is sourced from PubChem (CID 70679526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).