8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyoctanoic acid;2-methylpropane

C26H38N2O7 — CID 171566867

IUPAC8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyoctanoic acid;2-methylpropane
SMILESCC(C)C.CNC(=O)C(CCC=O)N1C(=O)c2cccc(OCCCCCCCC(=O)O)c2C1=O
InChIInChI=1S/C22H28N2O7.C4H10/c1-23-20(28)16(10-8-13-25)24-21(29)15-9-7-11-17(19(15)22(24)30)31-14-6-4-2-3-5-12-18(26)27;1-4(2)3/h7,9,11,13,16H,2-6,8,10,12,14H2,1H3,(H,23,28)(H,26,27);4H,1-3H3
InChIKeyUACXMLYLLNZSLP-UHFFFAOYSA-N
MW490.60 g/mol
LogP3.84
Rot. Bonds14

About 8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyoctanoic acid;2-methylpropane

8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyoctanoic acid;2-methylpropane (PubChem CID 171566867) has the molecular formula C26H38N2O7 and a molecular weight of 490.60 g/mol. Its IUPAC name is 8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyoctanoic acid;2-methylpropane.

Molecular Properties

Compound Name8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyoctanoic acid;2-methylpropane
PubChem CID171566867
Molecular FormulaC26H38N2O7
Molecular Weight490.60 g/mol
Exact Mass490.27
IUPAC Name8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyoctanoic acid;2-methylpropane
SMILESCC(C)C.CNC(=O)C(CCC=O)N1C(=O)c2cccc(OCCCCCCCC(=O)O)c2C1=O
InChIInChI=1S/C22H28N2O7.C4H10/c1-23-20(28)16(10-8-13-25)24-21(29)15-9-7-11-17(19(15)22(24)30)31-14-6-4-2-3-5-12-18(26)27;1-4(2)3/h7,9,11,13,16H,2-6,8,10,12,14H2,1H3,(H,23,28)(H,26,27);4H,1-3H3
InChIKeyUACXMLYLLNZSLP-UHFFFAOYSA-N
XLogP3.84
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyoctanoic acid;2-methylpropane?
The IUPAC name of 8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyoctanoic acid;2-methylpropane (CID 171566867) is 8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyoctanoic acid;2-methylpropane.
What is the SMILES notation for 8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyoctanoic acid;2-methylpropane?
The canonical SMILES for 8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyoctanoic acid;2-methylpropane is CC(C)C.CNC(=O)C(CCC=O)N1C(=O)c2cccc(OCCCCCCCC(=O)O)c2C1=O.
What is the InChIKey of 8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyoctanoic acid;2-methylpropane?
The InChIKey is UACXMLYLLNZSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O7.C4H10/c1-23-20(28)16(10-8-13-25)24-21(29)15-9-7-11-17(19(15)22(24)30)31-14-6-4-2-3-5-12-18(26)27;1-4(2)3/h7,9,11,13,16H,2-6,8,10,12,14H2,1H3,(H,23,28)(H,26,27);4H,1-3H3.
What are the key properties of 8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyoctanoic acid;2-methylpropane?
8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyoctanoic acid;2-methylpropane has a molecular weight of 490.60 g/mol, XLogP of 3.84, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyoctanoic acid;2-methylpropane is sourced from PubChem (CID 171566867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).