2-hydroxybutyl 2-(3,7-dimethyloct-6-enyl)-1,3-dioxoisoindole-5-carboxylate

C23H31NO5 — CID 159229141

IUPAC2-hydroxybutyl 2-(3,7-dimethyloct-6-enyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCC(O)COC(=O)c1ccc2c(c1)C(=O)N(CCC(C)CCC=C(C)C)C2=O
InChIInChI=1S/C23H31NO5/c1-5-18(25)14-29-23(28)17-9-10-19-20(13-17)22(27)24(21(19)26)12-11-16(4)8-6-7-15(2)3/h7,9-10,13,16,18,25H,5-6,8,11-12,14H2,1-4H3
InChIKeyAXCUUMREKWYNOR-UHFFFAOYSA-N
MW401.50 g/mol
LogP3.98
Rot. Bonds10

About 2-hydroxybutyl 2-(3,7-dimethyloct-6-enyl)-1,3-dioxoisoindole-5-carboxylate

2-hydroxybutyl 2-(3,7-dimethyloct-6-enyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 159229141) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is 2-hydroxybutyl 2-(3,7-dimethyloct-6-enyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name2-hydroxybutyl 2-(3,7-dimethyloct-6-enyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID159229141
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Name2-hydroxybutyl 2-(3,7-dimethyloct-6-enyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCC(O)COC(=O)c1ccc2c(c1)C(=O)N(CCC(C)CCC=C(C)C)C2=O
InChIInChI=1S/C23H31NO5/c1-5-18(25)14-29-23(28)17-9-10-19-20(13-17)22(27)24(21(19)26)12-11-16(4)8-6-7-15(2)3/h7,9-10,13,16,18,25H,5-6,8,11-12,14H2,1-4H3
InChIKeyAXCUUMREKWYNOR-UHFFFAOYSA-N
XLogP3.98
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutyl 2-(3,7-dimethyloct-6-enyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 2-hydroxybutyl 2-(3,7-dimethyloct-6-enyl)-1,3-dioxoisoindole-5-carboxylate (CID 159229141) is 2-hydroxybutyl 2-(3,7-dimethyloct-6-enyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 2-hydroxybutyl 2-(3,7-dimethyloct-6-enyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 2-hydroxybutyl 2-(3,7-dimethyloct-6-enyl)-1,3-dioxoisoindole-5-carboxylate is CCC(O)COC(=O)c1ccc2c(c1)C(=O)N(CCC(C)CCC=C(C)C)C2=O.
What is the InChIKey of 2-hydroxybutyl 2-(3,7-dimethyloct-6-enyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is AXCUUMREKWYNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO5/c1-5-18(25)14-29-23(28)17-9-10-19-20(13-17)22(27)24(21(19)26)12-11-16(4)8-6-7-15(2)3/h7,9-10,13,16,18,25H,5-6,8,11-12,14H2,1-4H3.
What are the key properties of 2-hydroxybutyl 2-(3,7-dimethyloct-6-enyl)-1,3-dioxoisoindole-5-carboxylate?
2-hydroxybutyl 2-(3,7-dimethyloct-6-enyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 401.50 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutyl 2-(3,7-dimethyloct-6-enyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 159229141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).