4,4-bis(4-hydroxypentyl)-3a-pentylisoindole-1,3-dione

C23H37NO4 — CID 69329363

IUPAC4,4-bis(4-hydroxypentyl)-3a-pentylisoindole-1,3-dione
SMILESCCCCCC12C(=O)NC(=O)C1=CC=CC2(CCCC(C)O)CCCC(C)O
InChIInChI=1S/C23H37NO4/c1-4-5-6-16-23-19(20(27)24-21(23)28)12-9-15-22(23,13-7-10-17(2)25)14-8-11-18(3)26/h9,12,15,17-18,25-26H,4-8,10-11,13-14,16H2,1-3H3,(H,24,27,28)
InChIKeyKSQXLLKXKZWSPI-UHFFFAOYSA-N
MW391.55 g/mol
LogP3.79
Rot. Bonds12

About 4,4-bis(4-hydroxypentyl)-3a-pentylisoindole-1,3-dione

4,4-bis(4-hydroxypentyl)-3a-pentylisoindole-1,3-dione (PubChem CID 69329363) has the molecular formula C23H37NO4 and a molecular weight of 391.55 g/mol. Its IUPAC name is 4,4-bis(4-hydroxypentyl)-3a-pentylisoindole-1,3-dione.

Molecular Properties

Compound Name4,4-bis(4-hydroxypentyl)-3a-pentylisoindole-1,3-dione
PubChem CID69329363
Molecular FormulaC23H37NO4
Molecular Weight391.55 g/mol
Exact Mass391.27
IUPAC Name4,4-bis(4-hydroxypentyl)-3a-pentylisoindole-1,3-dione
SMILESCCCCCC12C(=O)NC(=O)C1=CC=CC2(CCCC(C)O)CCCC(C)O
InChIInChI=1S/C23H37NO4/c1-4-5-6-16-23-19(20(27)24-21(23)28)12-9-15-22(23,13-7-10-17(2)25)14-8-11-18(3)26/h9,12,15,17-18,25-26H,4-8,10-11,13-14,16H2,1-3H3,(H,24,27,28)
InChIKeyKSQXLLKXKZWSPI-UHFFFAOYSA-N
XLogP3.79
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.55
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 4,4-bis(4-hydroxypentyl)-3a-pentylisoindole-1,3-dione?
The IUPAC name of 4,4-bis(4-hydroxypentyl)-3a-pentylisoindole-1,3-dione (CID 69329363) is 4,4-bis(4-hydroxypentyl)-3a-pentylisoindole-1,3-dione.
What is the SMILES notation for 4,4-bis(4-hydroxypentyl)-3a-pentylisoindole-1,3-dione?
The canonical SMILES for 4,4-bis(4-hydroxypentyl)-3a-pentylisoindole-1,3-dione is CCCCCC12C(=O)NC(=O)C1=CC=CC2(CCCC(C)O)CCCC(C)O.
What is the InChIKey of 4,4-bis(4-hydroxypentyl)-3a-pentylisoindole-1,3-dione?
The InChIKey is KSQXLLKXKZWSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO4/c1-4-5-6-16-23-19(20(27)24-21(23)28)12-9-15-22(23,13-7-10-17(2)25)14-8-11-18(3)26/h9,12,15,17-18,25-26H,4-8,10-11,13-14,16H2,1-3H3,(H,24,27,28).
What are the key properties of 4,4-bis(4-hydroxypentyl)-3a-pentylisoindole-1,3-dione?
4,4-bis(4-hydroxypentyl)-3a-pentylisoindole-1,3-dione has a molecular weight of 391.55 g/mol, XLogP of 3.79, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(4-hydroxypentyl)-3a-pentylisoindole-1,3-dione is sourced from PubChem (CID 69329363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).