7-amino-2-oxohept-3-enoic acid

C7H11NO3 — CID 76542094

IUPAC7-amino-2-oxohept-3-enoic acid
SMILESNCCCC=CC(=O)C(=O)O
InChIInChI=1S/C7H11NO3/c8-5-3-1-2-4-6(9)7(10)11/h2,4H,1,3,5,8H2,(H,10,11)
InChIKeyWFSCDWVPBNOBNO-UHFFFAOYSA-N
MW157.17 g/mol
LogP-0.06
Rot. Bonds5

About 7-amino-2-oxohept-3-enoic acid

7-amino-2-oxohept-3-enoic acid (PubChem CID 76542094) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 7-amino-2-oxohept-3-enoic acid.

Molecular Properties

Compound Name7-amino-2-oxohept-3-enoic acid
PubChem CID76542094
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name7-amino-2-oxohept-3-enoic acid
SMILESNCCCC=CC(=O)C(=O)O
InChIInChI=1S/C7H11NO3/c8-5-3-1-2-4-6(9)7(10)11/h2,4H,1,3,5,8H2,(H,10,11)
InChIKeyWFSCDWVPBNOBNO-UHFFFAOYSA-N
XLogP-0.06
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-oxododec-3-enoic acid
CID 150255849
(E)-14-aminotetradec-2-enoic acid;hydrochloride
CID 25028644
(E)-8-aminooct-4-enoic acid
CID 6365538
7-aminohept-2-enoic acid;2,2,2-trifluoroacetic acid
CID 171151929
10-aminodeca-3,6-dienoic acid
CID 123700269
ethyl (E)-7-aminohept-2-enoate
CID 55267330
(Z)-16-aminohexadec-11-enoic acid
CID 89054374
(Z)-16-aminohexadec-9-enoic acid
CID 87215029
(4Z)-7-methyl-6-methylideneocta-4,7-dien-1-amine
CID 145082937
(E)-pent-1-ene-1,5-diamine
CID 87610087
(E)-12-aminododec-9-enoic acid
CID 134246838
5-(ethylamino)-2-oxopent-3-enoic acid
CID 87184539

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-oxohept-3-enoic acid?
The IUPAC name of 7-amino-2-oxohept-3-enoic acid (CID 76542094) is 7-amino-2-oxohept-3-enoic acid.
What is the SMILES notation for 7-amino-2-oxohept-3-enoic acid?
The canonical SMILES for 7-amino-2-oxohept-3-enoic acid is NCCCC=CC(=O)C(=O)O.
What is the InChIKey of 7-amino-2-oxohept-3-enoic acid?
The InChIKey is WFSCDWVPBNOBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c8-5-3-1-2-4-6(9)7(10)11/h2,4H,1,3,5,8H2,(H,10,11).
What are the key properties of 7-amino-2-oxohept-3-enoic acid?
7-amino-2-oxohept-3-enoic acid has a molecular weight of 157.17 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-oxohept-3-enoic acid is sourced from PubChem (CID 76542094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).