3-[4-(2-carboxyethyl)cyclohexyl]propanoic acid

C12H20O4 — CID 18679127

IUPAC3-[4-(2-carboxyethyl)cyclohexyl]propanoic acid
SMILESO=C(O)CCC1CCC(CCC(=O)O)CC1
InChIInChI=1S/C12H20O4/c13-11(14)7-5-9-1-2-10(4-3-9)6-8-12(15)16/h9-10H,1-8H2,(H,13,14)(H,15,16)
InChIKeyDGISACFNIRFALQ-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.52
Rot. Bonds6

About 3-[4-(2-carboxyethyl)cyclohexyl]propanoic acid

3-[4-(2-carboxyethyl)cyclohexyl]propanoic acid (PubChem CID 18679127) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-[4-(2-carboxyethyl)cyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-carboxyethyl)cyclohexyl]propanoic acid
PubChem CID18679127
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name3-[4-(2-carboxyethyl)cyclohexyl]propanoic acid
SMILESO=C(O)CCC1CCC(CCC(=O)O)CC1
InChIInChI=1S/C12H20O4/c13-11(14)7-5-9-1-2-10(4-3-9)6-8-12(15)16/h9-10H,1-8H2,(H,13,14)(H,15,16)
InChIKeyDGISACFNIRFALQ-UHFFFAOYSA-N
XLogP2.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-carboxyethyl)cyclohexyl]propanoic acid?
The IUPAC name of 3-[4-(2-carboxyethyl)cyclohexyl]propanoic acid (CID 18679127) is 3-[4-(2-carboxyethyl)cyclohexyl]propanoic acid.
What is the SMILES notation for 3-[4-(2-carboxyethyl)cyclohexyl]propanoic acid?
The canonical SMILES for 3-[4-(2-carboxyethyl)cyclohexyl]propanoic acid is O=C(O)CCC1CCC(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-(2-carboxyethyl)cyclohexyl]propanoic acid?
The InChIKey is DGISACFNIRFALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c13-11(14)7-5-9-1-2-10(4-3-9)6-8-12(15)16/h9-10H,1-8H2,(H,13,14)(H,15,16).
What are the key properties of 3-[4-(2-carboxyethyl)cyclohexyl]propanoic acid?
3-[4-(2-carboxyethyl)cyclohexyl]propanoic acid has a molecular weight of 228.29 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-carboxyethyl)cyclohexyl]propanoic acid is sourced from PubChem (CID 18679127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).