2-(3-methylpentan-3-yl)-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid

C21H23NO8 — CID 90182708

IUPAC2-(3-methylpentan-3-yl)-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid
SMILESC=CC(=O)OCCOC(=O)c1cc2c(cc1C(=O)O)C(=O)N(C(C)(CC)CC)C2=O
InChIInChI=1S/C21H23NO8/c1-5-16(23)29-8-9-30-20(28)15-11-13-12(10-14(15)19(26)27)17(24)22(18(13)25)21(4,6-2)7-3/h5,10-11H,1,6-9H2,2-4H3,(H,26,27)
InChIKeyKRBZUCHOXDECTJ-UHFFFAOYSA-N
MW417.41 g/mol
LogP2.45
Rot. Bonds9

About 2-(3-methylpentan-3-yl)-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid

2-(3-methylpentan-3-yl)-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid (PubChem CID 90182708) has the molecular formula C21H23NO8 and a molecular weight of 417.41 g/mol. Its IUPAC name is 2-(3-methylpentan-3-yl)-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylpentan-3-yl)-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid
PubChem CID90182708
Molecular FormulaC21H23NO8
Molecular Weight417.41 g/mol
Exact Mass417.14
IUPAC Name2-(3-methylpentan-3-yl)-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid
SMILESC=CC(=O)OCCOC(=O)c1cc2c(cc1C(=O)O)C(=O)N(C(C)(CC)CC)C2=O
InChIInChI=1S/C21H23NO8/c1-5-16(23)29-8-9-30-20(28)15-11-13-12(10-14(15)19(26)27)17(24)22(18(13)25)21(4,6-2)7-3/h5,10-11H,1,6-9H2,2-4H3,(H,26,27)
InChIKeyKRBZUCHOXDECTJ-UHFFFAOYSA-N
XLogP2.45
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
bis(4-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid);zinc
CID 59502826
2,4-diacetyl-5-[3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]propoxycarbonyl]benzoic acid
CID 164789043
2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium
CID 159862866
2-butoxycarbonyl-4-(5-butoxycarbonyl-4-carboxy-2-methylphenyl)-5-methylbenzoic acid
CID 54125036
2-(2-hydroxyethyl)-3-(2-prop-2-enoyloxyethyl)terephthalic acid
CID 140978667
azanium 2-(2-prop-2-enoyloxyethoxycarbonyl)benzoate
CID 172770687
2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;tributylazanium
CID 161362423
2-(2-prop-2-enoyloxyethoxycarbonyl)cyclopentene-1-carboxylic acid
CID 58454404
tris(4-prop-2-enoyloxybutyl) benzene-1,2,4-tricarboxylate
CID 23018371
2-O-butan-2-yl 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate
CID 23517831
2-(2-prop-2-enoyloxyethoxy)benzoic acid
CID 18974630

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpentan-3-yl)-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid?
The IUPAC name of 2-(3-methylpentan-3-yl)-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid (CID 90182708) is 2-(3-methylpentan-3-yl)-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid.
What is the SMILES notation for 2-(3-methylpentan-3-yl)-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid?
The canonical SMILES for 2-(3-methylpentan-3-yl)-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid is C=CC(=O)OCCOC(=O)c1cc2c(cc1C(=O)O)C(=O)N(C(C)(CC)CC)C2=O.
What is the InChIKey of 2-(3-methylpentan-3-yl)-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid?
The InChIKey is KRBZUCHOXDECTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO8/c1-5-16(23)29-8-9-30-20(28)15-11-13-12(10-14(15)19(26)27)17(24)22(18(13)25)21(4,6-2)7-3/h5,10-11H,1,6-9H2,2-4H3,(H,26,27).
What are the key properties of 2-(3-methylpentan-3-yl)-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid?
2-(3-methylpentan-3-yl)-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid has a molecular weight of 417.41 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpentan-3-yl)-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid is sourced from PubChem (CID 90182708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).