5-ethylcyclohex-2-ene-1,4-dicarboxylic acid

C10H14O4 — CID 170522087

IUPAC5-ethylcyclohex-2-ene-1,4-dicarboxylic acid
SMILESCCC1CC(C(=O)O)C=CC1C(=O)O
InChIInChI=1S/C10H14O4/c1-2-6-5-7(9(11)12)3-4-8(6)10(13)14/h3-4,6-8H,2,5H2,1H3,(H,11,12)(H,13,14)
InChIKeyQAKOAGXPIKJNFU-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.37
Rot. Bonds3

About 5-ethylcyclohex-2-ene-1,4-dicarboxylic acid

5-ethylcyclohex-2-ene-1,4-dicarboxylic acid (PubChem CID 170522087) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 5-ethylcyclohex-2-ene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name5-ethylcyclohex-2-ene-1,4-dicarboxylic acid
PubChem CID170522087
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name5-ethylcyclohex-2-ene-1,4-dicarboxylic acid
SMILESCCC1CC(C(=O)O)C=CC1C(=O)O
InChIInChI=1S/C10H14O4/c1-2-6-5-7(9(11)12)3-4-8(6)10(13)14/h3-4,6-8H,2,5H2,1H3,(H,11,12)(H,13,14)
InChIKeyQAKOAGXPIKJNFU-UHFFFAOYSA-N
XLogP1.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.37
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 5-ethylcyclohex-2-ene-1,4-dicarboxylic acid?
The IUPAC name of 5-ethylcyclohex-2-ene-1,4-dicarboxylic acid (CID 170522087) is 5-ethylcyclohex-2-ene-1,4-dicarboxylic acid.
What is the SMILES notation for 5-ethylcyclohex-2-ene-1,4-dicarboxylic acid?
The canonical SMILES for 5-ethylcyclohex-2-ene-1,4-dicarboxylic acid is CCC1CC(C(=O)O)C=CC1C(=O)O.
What is the InChIKey of 5-ethylcyclohex-2-ene-1,4-dicarboxylic acid?
The InChIKey is QAKOAGXPIKJNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-2-6-5-7(9(11)12)3-4-8(6)10(13)14/h3-4,6-8H,2,5H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 5-ethylcyclohex-2-ene-1,4-dicarboxylic acid?
5-ethylcyclohex-2-ene-1,4-dicarboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylcyclohex-2-ene-1,4-dicarboxylic acid is sourced from PubChem (CID 170522087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).