3-[2-(2-methylprop-2-enoxy)ethylamino]cyclohexane-1-carboxylic acid

C13H23NO3 — CID 114465945

IUPAC3-[2-(2-methylprop-2-enoxy)ethylamino]cyclohexane-1-carboxylic acid
SMILESC=C(C)COCCNC1CCCC(C(=O)O)C1
InChIInChI=1S/C13H23NO3/c1-10(2)9-17-7-6-14-12-5-3-4-11(8-12)13(15)16/h11-12,14H,1,3-9H2,2H3,(H,15,16)
InChIKeyOBUHDYUQVGJZLV-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.81
Rot. Bonds7

About 3-[2-(2-methylprop-2-enoxy)ethylamino]cyclohexane-1-carboxylic acid

3-[2-(2-methylprop-2-enoxy)ethylamino]cyclohexane-1-carboxylic acid (PubChem CID 114465945) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-[2-(2-methylprop-2-enoxy)ethylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-methylprop-2-enoxy)ethylamino]cyclohexane-1-carboxylic acid
PubChem CID114465945
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name3-[2-(2-methylprop-2-enoxy)ethylamino]cyclohexane-1-carboxylic acid
SMILESC=C(C)COCCNC1CCCC(C(=O)O)C1
InChIInChI=1S/C13H23NO3/c1-10(2)9-17-7-6-14-12-5-3-4-11(8-12)13(15)16/h11-12,14H,1,3-9H2,2H3,(H,15,16)
InChIKeyOBUHDYUQVGJZLV-UHFFFAOYSA-N
XLogP1.81
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylprop-2-enoxy)ethylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[2-(2-methylprop-2-enoxy)ethylamino]cyclohexane-1-carboxylic acid (CID 114465945) is 3-[2-(2-methylprop-2-enoxy)ethylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[2-(2-methylprop-2-enoxy)ethylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[2-(2-methylprop-2-enoxy)ethylamino]cyclohexane-1-carboxylic acid is C=C(C)COCCNC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[2-(2-methylprop-2-enoxy)ethylamino]cyclohexane-1-carboxylic acid?
The InChIKey is OBUHDYUQVGJZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-10(2)9-17-7-6-14-12-5-3-4-11(8-12)13(15)16/h11-12,14H,1,3-9H2,2H3,(H,15,16).
What are the key properties of 3-[2-(2-methylprop-2-enoxy)ethylamino]cyclohexane-1-carboxylic acid?
3-[2-(2-methylprop-2-enoxy)ethylamino]cyclohexane-1-carboxylic acid has a molecular weight of 241.33 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylprop-2-enoxy)ethylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114465945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).