ethyl (Z)-2,5-diaminohex-3-enoate

C8H16N2O2 — CID 154468821

IUPACethyl (Z)-2,5-diaminohex-3-enoate
SMILESCCOC(=O)C(N)/C=C\C(C)N
InChIInChI=1S/C8H16N2O2/c1-3-12-8(11)7(10)5-4-6(2)9/h4-7H,3,9-10H2,1-2H3/b5-4-
InChIKeyGBPPPXCWXURDIU-PLNGDYQASA-N
MW172.23 g/mol
LogP-0.22
Rot. Bonds4

About ethyl (Z)-2,5-diaminohex-3-enoate

ethyl (Z)-2,5-diaminohex-3-enoate (PubChem CID 154468821) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is ethyl (Z)-2,5-diaminohex-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-2,5-diaminohex-3-enoate
PubChem CID154468821
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Nameethyl (Z)-2,5-diaminohex-3-enoate
SMILESCCOC(=O)C(N)/C=C\C(C)N
InChIInChI=1S/C8H16N2O2/c1-3-12-8(11)7(10)5-4-6(2)9/h4-7H,3,9-10H2,1-2H3/b5-4-
InChIKeyGBPPPXCWXURDIU-PLNGDYQASA-N
XLogP-0.22
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-2,5-diaminohex-3-enoyl]oxyacetic acid
CID 154468824
1-methoxypropan-2-yl (Z)-2,5-diaminohex-3-enoate
CID 154468834
ethyl (2R)-2-aminopropanoate;hydrochloride
CID 10236019
ethyl (2S)-2-aminopropanoate;molecular hydrogen
CID 145195719
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 642623
ethyl 2-methylpent-3-enoate
CID 53428586
diethyl 2-methylpropanedioate;zirconium
CID 174876844
ethyl (2S)-3-bromo-2-methylpropanoate
CID 12730420
ethyl 2-methylpropanoate;formic acid
CID 175762228
ethyl 2-amino-2-hydroxyacetate;hydrochloride
CID 88745536
ethyl 2-hydroxypropanoate;sulfane
CID 162209332
ethyl (2S)-2-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxypropanoate
CID 11218228

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2,5-diaminohex-3-enoate?
The IUPAC name of ethyl (Z)-2,5-diaminohex-3-enoate (CID 154468821) is ethyl (Z)-2,5-diaminohex-3-enoate.
What is the SMILES notation for ethyl (Z)-2,5-diaminohex-3-enoate?
The canonical SMILES for ethyl (Z)-2,5-diaminohex-3-enoate is CCOC(=O)C(N)/C=C\C(C)N.
What is the InChIKey of ethyl (Z)-2,5-diaminohex-3-enoate?
The InChIKey is GBPPPXCWXURDIU-PLNGDYQASA-N. The full InChI is InChI=1S/C8H16N2O2/c1-3-12-8(11)7(10)5-4-6(2)9/h4-7H,3,9-10H2,1-2H3/b5-4-.
What are the key properties of ethyl (Z)-2,5-diaminohex-3-enoate?
ethyl (Z)-2,5-diaminohex-3-enoate has a molecular weight of 172.23 g/mol, XLogP of -0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2,5-diaminohex-3-enoate is sourced from PubChem (CID 154468821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).