ethyl (E)-3-aminohex-2-enoate

C8H15NO2 — CID 10986503

IUPACethyl (E)-3-aminohex-2-enoate
SMILESCCC/C(N)=C\C(=O)OCC
InChIInChI=1S/C8H15NO2/c1-3-5-7(9)6-8(10)11-4-2/h6H,3-5,9H2,1-2H3/b7-6+
InChIKeyWLIGDZJHZGUCTD-VOTSOKGWSA-N
MW157.21 g/mol
LogP1.19
Rot. Bonds4

About ethyl (E)-3-aminohex-2-enoate

ethyl (E)-3-aminohex-2-enoate (PubChem CID 10986503) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is ethyl (E)-3-aminohex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-aminohex-2-enoate
PubChem CID10986503
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Nameethyl (E)-3-aminohex-2-enoate
SMILESCCC/C(N)=C\C(=O)OCC
InChIInChI=1S/C8H15NO2/c1-3-5-7(9)6-8(10)11-4-2/h6H,3-5,9H2,1-2H3/b7-6+
InChIKeyWLIGDZJHZGUCTD-VOTSOKGWSA-N
XLogP1.19
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-carbamoylhex-2-enoate
CID 139808766
tert-butyl 3-aminohex-2-enoate
CID 86021174
ethyl 3-amino-5-cyanopent-2-enoate
CID 86759162
ethyl (E)-3-hydroxyhex-2-enoate
CID 54707030
ethyl (Z)-3-amino-4-methoxybut-2-enoate
CID 45122131
ethyl (E)-4-acetyloxy-3-aminobut-2-enoate
CID 13374842
ethyl 3,4-diamino-4-oxobut-2-enoate
CID 73191610
ethyl (Z,5R)-3-amino-5-methyloct-2-enoate
CID 56839612
ethyl 3-pentyloct-2-enoate
CID 13147032
ethyl 3-amino-5-(4-fluorophenyl)pent-2-enoate
CID 69137611
ethyl 3-amino-3-(hydroxyamino)prop-2-enoate
CID 170922879
ethyl 3,3-bis(ethylsulfanyl)prop-2-enoate
CID 13275257

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-aminohex-2-enoate?
The IUPAC name of ethyl (E)-3-aminohex-2-enoate (CID 10986503) is ethyl (E)-3-aminohex-2-enoate.
What is the SMILES notation for ethyl (E)-3-aminohex-2-enoate?
The canonical SMILES for ethyl (E)-3-aminohex-2-enoate is CCC/C(N)=C\C(=O)OCC.
What is the InChIKey of ethyl (E)-3-aminohex-2-enoate?
The InChIKey is WLIGDZJHZGUCTD-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H15NO2/c1-3-5-7(9)6-8(10)11-4-2/h6H,3-5,9H2,1-2H3/b7-6+.
What are the key properties of ethyl (E)-3-aminohex-2-enoate?
ethyl (E)-3-aminohex-2-enoate has a molecular weight of 157.21 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-aminohex-2-enoate is sourced from PubChem (CID 10986503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).