2-(1,2-diethylcyclohexyl)propanedioic acid

C13H22O4 — CID 69475153

IUPAC2-(1,2-diethylcyclohexyl)propanedioic acid
SMILESCCC1CCCCC1(CC)C(C(=O)O)C(=O)O
InChIInChI=1S/C13H22O4/c1-3-9-7-5-6-8-13(9,4-2)10(11(14)15)12(16)17/h9-10H,3-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyCRKBRRUICJJDSQ-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.77
Rot. Bonds5

About 2-(1,2-diethylcyclohexyl)propanedioic acid

2-(1,2-diethylcyclohexyl)propanedioic acid (PubChem CID 69475153) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-(1,2-diethylcyclohexyl)propanedioic acid.

Molecular Properties

Compound Name2-(1,2-diethylcyclohexyl)propanedioic acid
PubChem CID69475153
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name2-(1,2-diethylcyclohexyl)propanedioic acid
SMILESCCC1CCCCC1(CC)C(C(=O)O)C(=O)O
InChIInChI=1S/C13H22O4/c1-3-9-7-5-6-8-13(9,4-2)10(11(14)15)12(16)17/h9-10H,3-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyCRKBRRUICJJDSQ-UHFFFAOYSA-N
XLogP2.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-diethylcyclohexyl)propanedioic acid?
The IUPAC name of 2-(1,2-diethylcyclohexyl)propanedioic acid (CID 69475153) is 2-(1,2-diethylcyclohexyl)propanedioic acid.
What is the SMILES notation for 2-(1,2-diethylcyclohexyl)propanedioic acid?
The canonical SMILES for 2-(1,2-diethylcyclohexyl)propanedioic acid is CCC1CCCCC1(CC)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-(1,2-diethylcyclohexyl)propanedioic acid?
The InChIKey is CRKBRRUICJJDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-3-9-7-5-6-8-13(9,4-2)10(11(14)15)12(16)17/h9-10H,3-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-(1,2-diethylcyclohexyl)propanedioic acid?
2-(1,2-diethylcyclohexyl)propanedioic acid has a molecular weight of 242.31 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-diethylcyclohexyl)propanedioic acid is sourced from PubChem (CID 69475153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).