5-(2-methylimidazol-1-yl)-2-propan-2-yloxypentanal

C12H20N2O2 — CID 173264788

IUPAC5-(2-methylimidazol-1-yl)-2-propan-2-yloxypentanal
SMILESCc1nccn1CCCC(C=O)OC(C)C
InChIInChI=1S/C12H20N2O2/c1-10(2)16-12(9-15)5-4-7-14-8-6-13-11(14)3/h6,8-10,12H,4-5,7H2,1-3H3
InChIKeyYZHUSBFBYJQPPU-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.96
Rot. Bonds7

About 5-(2-methylimidazol-1-yl)-2-propan-2-yloxypentanal

5-(2-methylimidazol-1-yl)-2-propan-2-yloxypentanal (PubChem CID 173264788) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 5-(2-methylimidazol-1-yl)-2-propan-2-yloxypentanal.

Molecular Properties

Compound Name5-(2-methylimidazol-1-yl)-2-propan-2-yloxypentanal
PubChem CID173264788
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name5-(2-methylimidazol-1-yl)-2-propan-2-yloxypentanal
SMILESCc1nccn1CCCC(C=O)OC(C)C
InChIInChI=1S/C12H20N2O2/c1-10(2)16-12(9-15)5-4-7-14-8-6-13-11(14)3/h6,8-10,12H,4-5,7H2,1-3H3
InChIKeyYZHUSBFBYJQPPU-UHFFFAOYSA-N
XLogP1.96
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylimidazol-1-yl)-2-propan-2-yloxypentanal?
The IUPAC name of 5-(2-methylimidazol-1-yl)-2-propan-2-yloxypentanal (CID 173264788) is 5-(2-methylimidazol-1-yl)-2-propan-2-yloxypentanal.
What is the SMILES notation for 5-(2-methylimidazol-1-yl)-2-propan-2-yloxypentanal?
The canonical SMILES for 5-(2-methylimidazol-1-yl)-2-propan-2-yloxypentanal is Cc1nccn1CCCC(C=O)OC(C)C.
What is the InChIKey of 5-(2-methylimidazol-1-yl)-2-propan-2-yloxypentanal?
The InChIKey is YZHUSBFBYJQPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-10(2)16-12(9-15)5-4-7-14-8-6-13-11(14)3/h6,8-10,12H,4-5,7H2,1-3H3.
What are the key properties of 5-(2-methylimidazol-1-yl)-2-propan-2-yloxypentanal?
5-(2-methylimidazol-1-yl)-2-propan-2-yloxypentanal has a molecular weight of 224.30 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylimidazol-1-yl)-2-propan-2-yloxypentanal is sourced from PubChem (CID 173264788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).