ethyl 6-amino-7-oxohept-2-enoate

C9H15NO3 — CID 123880740

IUPACethyl 6-amino-7-oxohept-2-enoate
SMILESCCOC(=O)C=CCCC(N)C=O
InChIInChI=1S/C9H15NO3/c1-2-13-9(12)6-4-3-5-8(10)7-11/h4,6-8H,2-3,5,10H2,1H3
InChIKeyKGHOSMGUTWWPSX-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.41
Rot. Bonds6

About ethyl 6-amino-7-oxohept-2-enoate

ethyl 6-amino-7-oxohept-2-enoate (PubChem CID 123880740) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl 6-amino-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl 6-amino-7-oxohept-2-enoate
PubChem CID123880740
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl 6-amino-7-oxohept-2-enoate
SMILESCCOC(=O)C=CCCC(N)C=O
InChIInChI=1S/C9H15NO3/c1-2-13-9(12)6-4-3-5-8(10)7-11/h4,6-8H,2-3,5,10H2,1H3
InChIKeyKGHOSMGUTWWPSX-UHFFFAOYSA-N
XLogP0.41
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-5-hydroxypent-2-enoate
CID 13062577
ethyl (E)-7-hydroxyoct-2-enoate
CID 5368922
diethyl (2E,6S,7S,10E)-6,7-bis(methylsulfonyloxy)dodeca-2,10-dienedioate
CID 11858857
ethyl (E)-5-iodopent-2-enoate
CID 88671590
ethyl 13-methyltetradec-2-enoate
CID 71332881
ethyl (E,6R)-6-methylnon-2-en-8-ynoate
CID 71475126
ethyl (Z)-pent-2-enoate
CID 11332473
ethyl (2E,6R)-9,9-dibromo-6-methylnona-2,8-dienoate
CID 11573932
ethyl (E)-10-hydroxyundec-2-enoate
CID 11572146
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-octadec-2-enoate
CID 10913939
ethyl tridec-2-enoate
CID 54010960

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-7-oxohept-2-enoate?
The IUPAC name of ethyl 6-amino-7-oxohept-2-enoate (CID 123880740) is ethyl 6-amino-7-oxohept-2-enoate.
What is the SMILES notation for ethyl 6-amino-7-oxohept-2-enoate?
The canonical SMILES for ethyl 6-amino-7-oxohept-2-enoate is CCOC(=O)C=CCCC(N)C=O.
What is the InChIKey of ethyl 6-amino-7-oxohept-2-enoate?
The InChIKey is KGHOSMGUTWWPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-2-13-9(12)6-4-3-5-8(10)7-11/h4,6-8H,2-3,5,10H2,1H3.
What are the key properties of ethyl 6-amino-7-oxohept-2-enoate?
ethyl 6-amino-7-oxohept-2-enoate has a molecular weight of 185.22 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-7-oxohept-2-enoate is sourced from PubChem (CID 123880740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).