ethyl (Z)-3-(2-aminoethoxy)-2-ethylhept-2-enoate

C13H25NO3 — CID 163584243

IUPACethyl (Z)-3-(2-aminoethoxy)-2-ethylhept-2-enoate
SMILESCCCC/C(OCCN)=C(\CC)C(=O)OCC
InChIInChI=1S/C13H25NO3/c1-4-7-8-12(17-10-9-14)11(5-2)13(15)16-6-3/h4-10,14H2,1-3H3/b12-11-
InChIKeyGKDIUMMXLLEHSS-QXMHVHEDSA-N
MW243.35 g/mol
LogP2.38
Rot. Bonds9

About ethyl (Z)-3-(2-aminoethoxy)-2-ethylhept-2-enoate

ethyl (Z)-3-(2-aminoethoxy)-2-ethylhept-2-enoate (PubChem CID 163584243) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is ethyl (Z)-3-(2-aminoethoxy)-2-ethylhept-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(2-aminoethoxy)-2-ethylhept-2-enoate
PubChem CID163584243
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nameethyl (Z)-3-(2-aminoethoxy)-2-ethylhept-2-enoate
SMILESCCCC/C(OCCN)=C(\CC)C(=O)OCC
InChIInChI=1S/C13H25NO3/c1-4-7-8-12(17-10-9-14)11(5-2)13(15)16-6-3/h4-10,14H2,1-3H3/b12-11-
InChIKeyGKDIUMMXLLEHSS-QXMHVHEDSA-N
XLogP2.38
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (Z)-3-(2-aminoethoxy)-2-ethylhept-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl (Z)-2,3-dibutylbut-2-enedioate;stannane
CID 173106859
1-O-(2-aminoethyl) 4-O-ethyl 2-ethyl-3-methylbut-2-enedioate
CID 174974250
ethyl 2-propan-2-ylidenehexanoate
CID 12572598
diethyl 2,3-bis(3-aminopropyl)but-2-enedioate
CID 173178622
diethyl 2-ethyl-3-propylbut-2-enedioate
CID 123725438
diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate
CID 101172123
diethyl oxalate;heptan-3-one
CID 174811916
diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate
CID 88549280
2-aminoethyl 2-methylidenehexanoate
CID 54444822
3-ethoxycarbonyl-2-ethylnon-2-enoic acid
CID 154262038
diethyl 2-butyl-3-propan-2-ylbut-2-enedioate
CID 123974904
dioctyl (Z)-2,3-dibutylbut-2-enedioate
CID 87922304

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(2-aminoethoxy)-2-ethylhept-2-enoate?
The IUPAC name of ethyl (Z)-3-(2-aminoethoxy)-2-ethylhept-2-enoate (CID 163584243) is ethyl (Z)-3-(2-aminoethoxy)-2-ethylhept-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(2-aminoethoxy)-2-ethylhept-2-enoate?
The canonical SMILES for ethyl (Z)-3-(2-aminoethoxy)-2-ethylhept-2-enoate is CCCC/C(OCCN)=C(\CC)C(=O)OCC.
What is the InChIKey of ethyl (Z)-3-(2-aminoethoxy)-2-ethylhept-2-enoate?
The InChIKey is GKDIUMMXLLEHSS-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H25NO3/c1-4-7-8-12(17-10-9-14)11(5-2)13(15)16-6-3/h4-10,14H2,1-3H3/b12-11-.
What are the key properties of ethyl (Z)-3-(2-aminoethoxy)-2-ethylhept-2-enoate?
ethyl (Z)-3-(2-aminoethoxy)-2-ethylhept-2-enoate has a molecular weight of 243.35 g/mol, XLogP of 2.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(2-aminoethoxy)-2-ethylhept-2-enoate is sourced from PubChem (CID 163584243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).