methyl 4-(2-cyclohexylethylamino)-2-ethylbut-2-enoate

C15H27NO2 — CID 103240084

IUPACmethyl 4-(2-cyclohexylethylamino)-2-ethylbut-2-enoate
SMILESCCC(=CCNCCC1CCCCC1)C(=O)OC
InChIInChI=1S/C15H27NO2/c1-3-14(15(17)18-2)10-12-16-11-9-13-7-5-4-6-8-13/h10,13,16H,3-9,11-12H2,1-2H3
InChIKeyZMMINMPYWQRCOS-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.06
Rot. Bonds7

About methyl 4-(2-cyclohexylethylamino)-2-ethylbut-2-enoate

methyl 4-(2-cyclohexylethylamino)-2-ethylbut-2-enoate (PubChem CID 103240084) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is methyl 4-(2-cyclohexylethylamino)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(2-cyclohexylethylamino)-2-ethylbut-2-enoate
PubChem CID103240084
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Namemethyl 4-(2-cyclohexylethylamino)-2-ethylbut-2-enoate
SMILESCCC(=CCNCCC1CCCCC1)C(=O)OC
InChIInChI=1S/C15H27NO2/c1-3-14(15(17)18-2)10-12-16-11-9-13-7-5-4-6-8-13/h10,13,16H,3-9,11-12H2,1-2H3
InChIKeyZMMINMPYWQRCOS-UHFFFAOYSA-N
XLogP3.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl 4-(2-cyclohexylethylamino)-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-(2-cyclohexylethylamino)-2-ethylbut-2-enoate (CID 103240084) is methyl 4-(2-cyclohexylethylamino)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-(2-cyclohexylethylamino)-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(2-cyclohexylethylamino)-2-ethylbut-2-enoate is CCC(=CCNCCC1CCCCC1)C(=O)OC.
What is the InChIKey of methyl 4-(2-cyclohexylethylamino)-2-ethylbut-2-enoate?
The InChIKey is ZMMINMPYWQRCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-3-14(15(17)18-2)10-12-16-11-9-13-7-5-4-6-8-13/h10,13,16H,3-9,11-12H2,1-2H3.
What are the key properties of methyl 4-(2-cyclohexylethylamino)-2-ethylbut-2-enoate?
methyl 4-(2-cyclohexylethylamino)-2-ethylbut-2-enoate has a molecular weight of 253.39 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-cyclohexylethylamino)-2-ethylbut-2-enoate is sourced from PubChem (CID 103240084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).