(E)-4-oxohept-5-enoic acid

C7H10O3 — CID 58441679

IUPAC(E)-4-oxohept-5-enoic acid
SMILESC/C=C/C(=O)CCC(=O)O
InChIInChI=1S/C7H10O3/c1-2-3-6(8)4-5-7(9)10/h2-3H,4-5H2,1H3,(H,9,10)/b3-2+
InChIKeyWGVOURAXOWBRFH-NSCUHMNNSA-N
MW142.15 g/mol
LogP1.00
Rot. Bonds4

About (E)-4-oxohept-5-enoic acid

(E)-4-oxohept-5-enoic acid (PubChem CID 58441679) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is (E)-4-oxohept-5-enoic acid.

Molecular Properties

Compound Name(E)-4-oxohept-5-enoic acid
PubChem CID58441679
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name(E)-4-oxohept-5-enoic acid
SMILESC/C=C/C(=O)CCC(=O)O
InChIInChI=1S/C7H10O3/c1-2-3-6(8)4-5-7(9)10/h2-3H,4-5H2,1H3,(H,9,10)/b3-2+
InChIKeyWGVOURAXOWBRFH-NSCUHMNNSA-N
XLogP1.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methane;(E)-oct-6-ene-2,5-dione
CID 159043306
(E)-5-oxooct-6-enal
CID 14790918
(5E)-8-methyl-4-oxonona-5,8-dienoic acid
CID 176556738
acetic acid;butanedioic acid;(E)-but-2-enedioic acid
CID 158453165
tridec-2-en-4-one
CID 3025768
(E)-undec-2-en-4-one
CID 11550066
undec-2-en-4-one
CID 54475106
6-methyl-4-oxohept-5-enoic acid
CID 54106294
4-[[(E)-but-2-enoyl]-methylamino]butanoic acid
CID 43151833
(E)-7,7-dimethylnon-2-en-4-one
CID 126514096
(E)-non-2-en-7-yn-4-one
CID 103453391
7-(dimethylamino)hept-2-en-4-one
CID 173414808

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxohept-5-enoic acid?
The IUPAC name of (E)-4-oxohept-5-enoic acid (CID 58441679) is (E)-4-oxohept-5-enoic acid.
What is the SMILES notation for (E)-4-oxohept-5-enoic acid?
The canonical SMILES for (E)-4-oxohept-5-enoic acid is C/C=C/C(=O)CCC(=O)O.
What is the InChIKey of (E)-4-oxohept-5-enoic acid?
The InChIKey is WGVOURAXOWBRFH-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H10O3/c1-2-3-6(8)4-5-7(9)10/h2-3H,4-5H2,1H3,(H,9,10)/b3-2+.
What are the key properties of (E)-4-oxohept-5-enoic acid?
(E)-4-oxohept-5-enoic acid has a molecular weight of 142.15 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxohept-5-enoic acid is sourced from PubChem (CID 58441679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).