ethyl (2E,4E)-7-amino-5-(aminomethyl)hepta-2,4-dienoate

C10H18N2O2 — CID 59841428

IUPACethyl (2E,4E)-7-amino-5-(aminomethyl)hepta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C(/CN)CCN
InChIInChI=1S/C10H18N2O2/c1-2-14-10(13)5-3-4-9(8-12)6-7-11/h3-5H,2,6-8,11-12H2,1H3/b5-3+,9-4+
InChIKeyOIURMLMSWVUWAN-BMVOEDMYSA-N
MW198.27 g/mol
LogP0.34
Rot. Bonds6

About ethyl (2E,4E)-7-amino-5-(aminomethyl)hepta-2,4-dienoate

ethyl (2E,4E)-7-amino-5-(aminomethyl)hepta-2,4-dienoate (PubChem CID 59841428) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is ethyl (2E,4E)-7-amino-5-(aminomethyl)hepta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-7-amino-5-(aminomethyl)hepta-2,4-dienoate
PubChem CID59841428
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Nameethyl (2E,4E)-7-amino-5-(aminomethyl)hepta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C(/CN)CCN
InChIInChI=1S/C10H18N2O2/c1-2-14-10(13)5-3-4-9(8-12)6-7-11/h3-5H,2,6-8,11-12H2,1H3/b5-3+,9-4+
InChIKeyOIURMLMSWVUWAN-BMVOEDMYSA-N
XLogP0.34
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (2E,4E)-6-hydroxy-5-methylhexa-2,4-dienoate
CID 56600714
ethyl (2E,4E)-5-methyl-6-oxohexa-2,4-dienoate
CID 15397000
(2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid
CID 15576075
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
ethyl hepta-2,4-dienoate
CID 54483010
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (2E,4Z)-7-hydroxy-5-methylnona-2,4,8-trienoate
CID 131886050
ethyl 5,9,13-trimethyltetradeca-2,4,8,12-tetraenoate
CID 54454310
ethyl (2E)-nona-2,4,6,8-tetraenoate
CID 149162972
2-aminoacetic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid
CID 5358901
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-7-amino-5-(aminomethyl)hepta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-7-amino-5-(aminomethyl)hepta-2,4-dienoate (CID 59841428) is ethyl (2E,4E)-7-amino-5-(aminomethyl)hepta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-7-amino-5-(aminomethyl)hepta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-7-amino-5-(aminomethyl)hepta-2,4-dienoate is CCOC(=O)/C=C/C=C(/CN)CCN.
What is the InChIKey of ethyl (2E,4E)-7-amino-5-(aminomethyl)hepta-2,4-dienoate?
The InChIKey is OIURMLMSWVUWAN-BMVOEDMYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-2-14-10(13)5-3-4-9(8-12)6-7-11/h3-5H,2,6-8,11-12H2,1H3/b5-3+,9-4+.
What are the key properties of ethyl (2E,4E)-7-amino-5-(aminomethyl)hepta-2,4-dienoate?
ethyl (2E,4E)-7-amino-5-(aminomethyl)hepta-2,4-dienoate has a molecular weight of 198.27 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-7-amino-5-(aminomethyl)hepta-2,4-dienoate is sourced from PubChem (CID 59841428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).