2-[6-(2-ethylpentyl)-3-methylidene-1H-isoindol-2-yl]pentanedial

C21H29NO2 — CID 170097261

IUPAC2-[6-(2-ethylpentyl)-3-methylidene-1H-isoindol-2-yl]pentanedial
SMILESC=C1c2ccc(CC(CC)CCC)cc2CN1C(C=O)CCC=O
InChIInChI=1S/C21H29NO2/c1-4-7-17(5-2)12-18-9-10-21-16(3)22(14-19(21)13-18)20(15-24)8-6-11-23/h9-11,13,15,17,20H,3-8,12,14H2,1-2H3
InChIKeyVDYPOAHHLZDVGT-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.39
Rot. Bonds10

About 2-[6-(2-ethylpentyl)-3-methylidene-1H-isoindol-2-yl]pentanedial

2-[6-(2-ethylpentyl)-3-methylidene-1H-isoindol-2-yl]pentanedial (PubChem CID 170097261) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 2-[6-(2-ethylpentyl)-3-methylidene-1H-isoindol-2-yl]pentanedial.

Molecular Properties

Compound Name2-[6-(2-ethylpentyl)-3-methylidene-1H-isoindol-2-yl]pentanedial
PubChem CID170097261
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name2-[6-(2-ethylpentyl)-3-methylidene-1H-isoindol-2-yl]pentanedial
SMILESC=C1c2ccc(CC(CC)CCC)cc2CN1C(C=O)CCC=O
InChIInChI=1S/C21H29NO2/c1-4-7-17(5-2)12-18-9-10-21-16(3)22(14-19(21)13-18)20(15-24)8-6-11-23/h9-11,13,15,17,20H,3-8,12,14H2,1-2H3
InChIKeyVDYPOAHHLZDVGT-UHFFFAOYSA-N
XLogP4.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-ethylpentyl)-3-methylidene-1H-isoindol-2-yl]pentanedial?
The IUPAC name of 2-[6-(2-ethylpentyl)-3-methylidene-1H-isoindol-2-yl]pentanedial (CID 170097261) is 2-[6-(2-ethylpentyl)-3-methylidene-1H-isoindol-2-yl]pentanedial.
What is the SMILES notation for 2-[6-(2-ethylpentyl)-3-methylidene-1H-isoindol-2-yl]pentanedial?
The canonical SMILES for 2-[6-(2-ethylpentyl)-3-methylidene-1H-isoindol-2-yl]pentanedial is C=C1c2ccc(CC(CC)CCC)cc2CN1C(C=O)CCC=O.
What is the InChIKey of 2-[6-(2-ethylpentyl)-3-methylidene-1H-isoindol-2-yl]pentanedial?
The InChIKey is VDYPOAHHLZDVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-4-7-17(5-2)12-18-9-10-21-16(3)22(14-19(21)13-18)20(15-24)8-6-11-23/h9-11,13,15,17,20H,3-8,12,14H2,1-2H3.
What are the key properties of 2-[6-(2-ethylpentyl)-3-methylidene-1H-isoindol-2-yl]pentanedial?
2-[6-(2-ethylpentyl)-3-methylidene-1H-isoindol-2-yl]pentanedial has a molecular weight of 327.47 g/mol, XLogP of 4.39, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-ethylpentyl)-3-methylidene-1H-isoindol-2-yl]pentanedial is sourced from PubChem (CID 170097261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).