(Z)-7-(1,3-dioxoisoindol-2-yl)hept-5-enoic acid

C15H15NO4 — CID 67946768

IUPAC(Z)-7-(1,3-dioxoisoindol-2-yl)hept-5-enoic acid
SMILESO=C(O)CCC/C=C\CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H15NO4/c17-13(18)9-3-1-2-6-10-16-14(19)11-7-4-5-8-12(11)15(16)20/h2,4-8H,1,3,9-10H2,(H,17,18)/b6-2-
InChIKeyLBMMWZAKAGXSFA-KXFIGUGUSA-N
MW273.29 g/mol
LogP2.09
Rot. Bonds6

About (Z)-7-(1,3-dioxoisoindol-2-yl)hept-5-enoic acid

(Z)-7-(1,3-dioxoisoindol-2-yl)hept-5-enoic acid (PubChem CID 67946768) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is (Z)-7-(1,3-dioxoisoindol-2-yl)hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-(1,3-dioxoisoindol-2-yl)hept-5-enoic acid
PubChem CID67946768
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name(Z)-7-(1,3-dioxoisoindol-2-yl)hept-5-enoic acid
SMILESO=C(O)CCC/C=C\CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H15NO4/c17-13(18)9-3-1-2-6-10-16-14(19)11-7-4-5-8-12(11)15(16)20/h2,4-8H,1,3,9-10H2,(H,17,18)/b6-2-
InChIKeyLBMMWZAKAGXSFA-KXFIGUGUSA-N
XLogP2.09
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-7-(1,3-dioxoisoindol-2-yl)hept-5-enoic acid with MolForge

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Related Compounds

(Z)-7-[(1S,2S,3S,4R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70485407
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
2-[(E)-4-aminobut-2-enyl]isoindole-1,3-dione
CID 71285690
ethane;2-[(E)-pent-2-enyl]isoindole-1,3-dione
CID 142125300
2-[4-(methylamino)but-2-enyl]isoindole-1,3-dione
CID 123904832
5-(1,3-dioxoisoindol-2-yl)-4-oxopentanoic acid
CID 15049038
(Z)-4-(1,3-dioxoisoindol-2-yl)-2-fluorobut-2-enoic acid
CID 121008646
2-[22-(1,3-dioxoisoindol-2-yl)docosa-10,12-dienyl]isoindole-1,3-dione
CID 142691970
2-[6-(1,3-dioxoisoindol-2-yl)hexylidene]propanedioic acid
CID 57182197
5-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]pentanoic acid
CID 119234174
2-[(2Z,4E)-4-(1,3-dioxoisoindol-2-yl)hexa-2,4-dienyl]isoindole-1,3-dione;ethene
CID 143563260
2-[(E)-4-phenylmethoxybut-2-enyl]isoindole-1,3-dione
CID 139959561

Frequently Asked Questions

What is the IUPAC name of (Z)-7-(1,3-dioxoisoindol-2-yl)hept-5-enoic acid?
The IUPAC name of (Z)-7-(1,3-dioxoisoindol-2-yl)hept-5-enoic acid (CID 67946768) is (Z)-7-(1,3-dioxoisoindol-2-yl)hept-5-enoic acid.
What is the SMILES notation for (Z)-7-(1,3-dioxoisoindol-2-yl)hept-5-enoic acid?
The canonical SMILES for (Z)-7-(1,3-dioxoisoindol-2-yl)hept-5-enoic acid is O=C(O)CCC/C=C\CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (Z)-7-(1,3-dioxoisoindol-2-yl)hept-5-enoic acid?
The InChIKey is LBMMWZAKAGXSFA-KXFIGUGUSA-N. The full InChI is InChI=1S/C15H15NO4/c17-13(18)9-3-1-2-6-10-16-14(19)11-7-4-5-8-12(11)15(16)20/h2,4-8H,1,3,9-10H2,(H,17,18)/b6-2-.
What are the key properties of (Z)-7-(1,3-dioxoisoindol-2-yl)hept-5-enoic acid?
(Z)-7-(1,3-dioxoisoindol-2-yl)hept-5-enoic acid has a molecular weight of 273.29 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-(1,3-dioxoisoindol-2-yl)hept-5-enoic acid is sourced from PubChem (CID 67946768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).