5,7-dihydroxy-3-oxo-6-(3-oxotetradec-4-enyl)-1,2-dihydroisoindole-4-carboxylic acid

C23H31NO6 — CID 72748058

IUPAC5,7-dihydroxy-3-oxo-6-(3-oxotetradec-4-enyl)-1,2-dihydroisoindole-4-carboxylic acid
SMILESCCCCCCCCCC=CC(=O)CCc1c(O)c2c(c(C(=O)O)c1O)C(=O)NC2
InChIInChI=1S/C23H31NO6/c1-2-3-4-5-6-7-8-9-10-11-15(25)12-13-16-20(26)17-14-24-22(28)18(17)19(21(16)27)23(29)30/h10-11,26-27H,2-9,12-14H2,1H3,(H,24,28)(H,29,30)
InChIKeyULFALXMSXVAKOT-UHFFFAOYSA-N
MW417.50 g/mol
LogP4.24
Rot. Bonds13

About 5,7-dihydroxy-3-oxo-6-(3-oxotetradec-4-enyl)-1,2-dihydroisoindole-4-carboxylic acid

5,7-dihydroxy-3-oxo-6-(3-oxotetradec-4-enyl)-1,2-dihydroisoindole-4-carboxylic acid (PubChem CID 72748058) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is 5,7-dihydroxy-3-oxo-6-(3-oxotetradec-4-enyl)-1,2-dihydroisoindole-4-carboxylic acid.

Molecular Properties

Compound Name5,7-dihydroxy-3-oxo-6-(3-oxotetradec-4-enyl)-1,2-dihydroisoindole-4-carboxylic acid
PubChem CID72748058
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Name5,7-dihydroxy-3-oxo-6-(3-oxotetradec-4-enyl)-1,2-dihydroisoindole-4-carboxylic acid
SMILESCCCCCCCCCC=CC(=O)CCc1c(O)c2c(c(C(=O)O)c1O)C(=O)NC2
InChIInChI=1S/C23H31NO6/c1-2-3-4-5-6-7-8-9-10-11-15(25)12-13-16-20(26)17-14-24-22(28)18(17)19(21(16)27)23(29)30/h10-11,26-27H,2-9,12-14H2,1H3,(H,24,28)(H,29,30)
InChIKeyULFALXMSXVAKOT-UHFFFAOYSA-N
XLogP4.24
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5,7-dihydroxy-2-(3-methylbutyl)-3-oxo-6-(3-oxotetradeca-4,6-dienyl)-1H-isoindole-4-carboxylic acid
CID 162913158
(E)-henicos-9-en-11-one
CID 6366356
(Z)-hexadec-9-en-8-one
CID 134907163
henicos-9-en-11-one
CID 3023243
(E)-icos-11-en-10-one
CID 101359358
(3R)-3,5,7-trihydroxy-1-oxo-6-[(E)-3-oxotetradec-4-enyl]-3H-2-benzofuran-4-carbaldehyde
CID 163185527
(E)-1-[[(E)-3-oxoundec-4-enyl]disulfanyl]undec-4-en-3-one
CID 127049681
undec-2-enoic acid
CID 519180
hexadecanoic acid;non-3-en-2-one
CID 161074659
icosa-2,11-dienoic acid
CID 54537818
bis(heptadec-2-enoic acid);zinc
CID 172555643
copper;heptadec-2-enoic acid
CID 174878538

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-3-oxo-6-(3-oxotetradec-4-enyl)-1,2-dihydroisoindole-4-carboxylic acid?
The IUPAC name of 5,7-dihydroxy-3-oxo-6-(3-oxotetradec-4-enyl)-1,2-dihydroisoindole-4-carboxylic acid (CID 72748058) is 5,7-dihydroxy-3-oxo-6-(3-oxotetradec-4-enyl)-1,2-dihydroisoindole-4-carboxylic acid.
What is the SMILES notation for 5,7-dihydroxy-3-oxo-6-(3-oxotetradec-4-enyl)-1,2-dihydroisoindole-4-carboxylic acid?
The canonical SMILES for 5,7-dihydroxy-3-oxo-6-(3-oxotetradec-4-enyl)-1,2-dihydroisoindole-4-carboxylic acid is CCCCCCCCCC=CC(=O)CCc1c(O)c2c(c(C(=O)O)c1O)C(=O)NC2.
What is the InChIKey of 5,7-dihydroxy-3-oxo-6-(3-oxotetradec-4-enyl)-1,2-dihydroisoindole-4-carboxylic acid?
The InChIKey is ULFALXMSXVAKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO6/c1-2-3-4-5-6-7-8-9-10-11-15(25)12-13-16-20(26)17-14-24-22(28)18(17)19(21(16)27)23(29)30/h10-11,26-27H,2-9,12-14H2,1H3,(H,24,28)(H,29,30).
What are the key properties of 5,7-dihydroxy-3-oxo-6-(3-oxotetradec-4-enyl)-1,2-dihydroisoindole-4-carboxylic acid?
5,7-dihydroxy-3-oxo-6-(3-oxotetradec-4-enyl)-1,2-dihydroisoindole-4-carboxylic acid has a molecular weight of 417.50 g/mol, XLogP of 4.24, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-3-oxo-6-(3-oxotetradec-4-enyl)-1,2-dihydroisoindole-4-carboxylic acid is sourced from PubChem (CID 72748058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).