methyl (Z)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoate

C15H27NO2 — CID 113441794

IUPACmethyl (Z)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoate
SMILESCC/C(=C/CN1CCCCCC1CC)C(=O)OC
InChIInChI=1S/C15H27NO2/c1-4-13(15(17)18-3)10-12-16-11-8-6-7-9-14(16)5-2/h10,14H,4-9,11-12H2,1-3H3/b13-10-
InChIKeySKWLUVXGXPEQDM-RAXLEYEMSA-N
MW253.39 g/mol
LogP3.15
Rot. Bonds5

About methyl (Z)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoate

methyl (Z)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoate (PubChem CID 113441794) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is methyl (Z)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoate
PubChem CID113441794
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Namemethyl (Z)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoate
SMILESCC/C(=C/CN1CCCCCC1CC)C(=O)OC
InChIInChI=1S/C15H27NO2/c1-4-13(15(17)18-3)10-12-16-11-8-6-7-9-14(16)5-2/h10,14H,4-9,11-12H2,1-3H3/b13-10-
InChIKeySKWLUVXGXPEQDM-RAXLEYEMSA-N
XLogP3.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-ethyl-4-(2-propylpiperidin-1-yl)but-2-enoate
CID 83056283
methyl 2-bromo-3-(2-ethylpiperidin-1-yl)propanoate
CID 81100236
methyl 2-ethyl-4-(3-ethyl-4-methylpiperazin-1-yl)but-2-enoate
CID 77100787
1-(2-ethylazepan-1-yl)butan-2-one
CID 104690718
methyl 3-[(2R)-2-ethylpiperidin-1-yl]propanoate
CID 51697486
methyl 4-cyclohexyloxy-2-ethylbut-2-enoate
CID 77100568
methyl 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-ethylbut-2-enoate
CID 77101210
methyl 2-ethyl-4-(4-methylazepan-1-yl)but-2-enoate
CID 77100900
4-(2-ethylpiperidin-1-yl)butan-1-ol
CID 43509675
methyl 4-(cycloheptylmethoxy)-2-ethylbut-2-enoate
CID 114247893
6-(2-ethylazepan-1-yl)hexanehydrazide
CID 113442029
methyl 2-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-enoate
CID 77100759

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoate?
The IUPAC name of methyl (Z)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoate (CID 113441794) is methyl (Z)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoate.
What is the SMILES notation for methyl (Z)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoate?
The canonical SMILES for methyl (Z)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoate is CC/C(=C/CN1CCCCCC1CC)C(=O)OC.
What is the InChIKey of methyl (Z)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoate?
The InChIKey is SKWLUVXGXPEQDM-RAXLEYEMSA-N. The full InChI is InChI=1S/C15H27NO2/c1-4-13(15(17)18-3)10-12-16-11-8-6-7-9-14(16)5-2/h10,14H,4-9,11-12H2,1-3H3/b13-10-.
What are the key properties of methyl (Z)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoate?
methyl (Z)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoate has a molecular weight of 253.39 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoate is sourced from PubChem (CID 113441794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).