5-(3-methylhex-1-ynyl)-2-(3-methylpentan-3-yl)isoindole-1,3-dione

C21H27NO2 — CID 155365677

IUPAC5-(3-methylhex-1-ynyl)-2-(3-methylpentan-3-yl)isoindole-1,3-dione
SMILESCCCC(C)C#Cc1ccc2c(c1)C(=O)N(C(C)(CC)CC)C2=O
InChIInChI=1S/C21H27NO2/c1-6-9-15(4)10-11-16-12-13-17-18(14-16)20(24)22(19(17)23)21(5,7-2)8-3/h12-15H,6-9H2,1-5H3
InChIKeyRPIWADNNOWKECJ-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.65
Rot. Bonds5

About 5-(3-methylhex-1-ynyl)-2-(3-methylpentan-3-yl)isoindole-1,3-dione

5-(3-methylhex-1-ynyl)-2-(3-methylpentan-3-yl)isoindole-1,3-dione (PubChem CID 155365677) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 5-(3-methylhex-1-ynyl)-2-(3-methylpentan-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(3-methylhex-1-ynyl)-2-(3-methylpentan-3-yl)isoindole-1,3-dione
PubChem CID155365677
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name5-(3-methylhex-1-ynyl)-2-(3-methylpentan-3-yl)isoindole-1,3-dione
SMILESCCCC(C)C#Cc1ccc2c(c1)C(=O)N(C(C)(CC)CC)C2=O
InChIInChI=1S/C21H27NO2/c1-6-9-15(4)10-11-16-12-13-17-18(14-16)20(24)22(19(17)23)21(5,7-2)8-3/h12-15H,6-9H2,1-5H3
InChIKeyRPIWADNNOWKECJ-UHFFFAOYSA-N
XLogP4.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylhex-1-ynyl)-2-(3-methylpentan-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-(3-methylhex-1-ynyl)-2-(3-methylpentan-3-yl)isoindole-1,3-dione (CID 155365677) is 5-(3-methylhex-1-ynyl)-2-(3-methylpentan-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-(3-methylhex-1-ynyl)-2-(3-methylpentan-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-(3-methylhex-1-ynyl)-2-(3-methylpentan-3-yl)isoindole-1,3-dione is CCCC(C)C#Cc1ccc2c(c1)C(=O)N(C(C)(CC)CC)C2=O.
What is the InChIKey of 5-(3-methylhex-1-ynyl)-2-(3-methylpentan-3-yl)isoindole-1,3-dione?
The InChIKey is RPIWADNNOWKECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-6-9-15(4)10-11-16-12-13-17-18(14-16)20(24)22(19(17)23)21(5,7-2)8-3/h12-15H,6-9H2,1-5H3.
What are the key properties of 5-(3-methylhex-1-ynyl)-2-(3-methylpentan-3-yl)isoindole-1,3-dione?
5-(3-methylhex-1-ynyl)-2-(3-methylpentan-3-yl)isoindole-1,3-dione has a molecular weight of 325.45 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylhex-1-ynyl)-2-(3-methylpentan-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 155365677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).