2-ethyl-4-[2-(3-methylcyclohexyl)ethylamino]but-2-enoic acid

C15H27NO2 — CID 103252794

IUPAC2-ethyl-4-[2-(3-methylcyclohexyl)ethylamino]but-2-enoic acid
SMILESCCC(=CCNCCC1CCCC(C)C1)C(=O)O
InChIInChI=1S/C15H27NO2/c1-3-14(15(17)18)8-10-16-9-7-13-6-4-5-12(2)11-13/h8,12-13,16H,3-7,9-11H2,1-2H3,(H,17,18)
InChIKeyQOWPYCGCORCSRK-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.21
Rot. Bonds7

About 2-ethyl-4-[2-(3-methylcyclohexyl)ethylamino]but-2-enoic acid

2-ethyl-4-[2-(3-methylcyclohexyl)ethylamino]but-2-enoic acid (PubChem CID 103252794) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 2-ethyl-4-[2-(3-methylcyclohexyl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[2-(3-methylcyclohexyl)ethylamino]but-2-enoic acid
PubChem CID103252794
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name2-ethyl-4-[2-(3-methylcyclohexyl)ethylamino]but-2-enoic acid
SMILESCCC(=CCNCCC1CCCC(C)C1)C(=O)O
InChIInChI=1S/C15H27NO2/c1-3-14(15(17)18)8-10-16-9-7-13-6-4-5-12(2)11-13/h8,12-13,16H,3-7,9-11H2,1-2H3,(H,17,18)
InChIKeyQOWPYCGCORCSRK-UHFFFAOYSA-N
XLogP3.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[2-(3-methylcyclohexyl)ethylamino]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[2-(3-methylcyclohexyl)ethylamino]but-2-enoic acid (CID 103252794) is 2-ethyl-4-[2-(3-methylcyclohexyl)ethylamino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[2-(3-methylcyclohexyl)ethylamino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[2-(3-methylcyclohexyl)ethylamino]but-2-enoic acid is CCC(=CCNCCC1CCCC(C)C1)C(=O)O.
What is the InChIKey of 2-ethyl-4-[2-(3-methylcyclohexyl)ethylamino]but-2-enoic acid?
The InChIKey is QOWPYCGCORCSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-3-14(15(17)18)8-10-16-9-7-13-6-4-5-12(2)11-13/h8,12-13,16H,3-7,9-11H2,1-2H3,(H,17,18).
What are the key properties of 2-ethyl-4-[2-(3-methylcyclohexyl)ethylamino]but-2-enoic acid?
2-ethyl-4-[2-(3-methylcyclohexyl)ethylamino]but-2-enoic acid has a molecular weight of 253.39 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[2-(3-methylcyclohexyl)ethylamino]but-2-enoic acid is sourced from PubChem (CID 103252794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).