1-(2-methoxyethylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid

C13H25NO3 — CID 61340491

IUPAC1-(2-methoxyethylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid
SMILESCOCCNC1(C(=O)O)CC(C)CC(C)(C)C1
InChIInChI=1S/C13H25NO3/c1-10-7-12(2,3)9-13(8-10,11(15)16)14-5-6-17-4/h10,14H,5-9H2,1-4H3,(H,15,16)
InChIKeyKPYCPELMNNYSJO-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.89
Rot. Bonds5

About 1-(2-methoxyethylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid

1-(2-methoxyethylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid (PubChem CID 61340491) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-(2-methoxyethylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxyethylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid
PubChem CID61340491
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name1-(2-methoxyethylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid
SMILESCOCCNC1(C(=O)O)CC(C)CC(C)(C)C1
InChIInChI=1S/C13H25NO3/c1-10-7-12(2,3)9-13(8-10,11(15)16)14-5-6-17-4/h10,14H,5-9H2,1-4H3,(H,15,16)
InChIKeyKPYCPELMNNYSJO-UHFFFAOYSA-N
XLogP1.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-methoxyethylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid (CID 61340491) is 1-(2-methoxyethylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-methoxyethylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-methoxyethylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid is COCCNC1(C(=O)O)CC(C)CC(C)(C)C1.
What is the InChIKey of 1-(2-methoxyethylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid?
The InChIKey is KPYCPELMNNYSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-10-7-12(2,3)9-13(8-10,11(15)16)14-5-6-17-4/h10,14H,5-9H2,1-4H3,(H,15,16).
What are the key properties of 1-(2-methoxyethylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid?
1-(2-methoxyethylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid has a molecular weight of 243.35 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 61340491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).