1-(5-methylhexyl)pyrrole-2-carbaldehyde

C12H19NO — CID 115326772

IUPAC1-(5-methylhexyl)pyrrole-2-carbaldehyde
SMILESCC(C)CCCCn1cccc1C=O
InChIInChI=1S/C12H19NO/c1-11(2)6-3-4-8-13-9-5-7-12(13)10-14/h5,7,9-11H,3-4,6,8H2,1-2H3
InChIKeyWDIZMXWYSDFKML-UHFFFAOYSA-N
MW193.29 g/mol
LogP3.13
Rot. Bonds6

About 1-(5-methylhexyl)pyrrole-2-carbaldehyde

1-(5-methylhexyl)pyrrole-2-carbaldehyde (PubChem CID 115326772) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 1-(5-methylhexyl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-(5-methylhexyl)pyrrole-2-carbaldehyde
PubChem CID115326772
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name1-(5-methylhexyl)pyrrole-2-carbaldehyde
SMILESCC(C)CCCCn1cccc1C=O
InChIInChI=1S/C12H19NO/c1-11(2)6-3-4-8-13-9-5-7-12(13)10-14/h5,7,9-11H,3-4,6,8H2,1-2H3
InChIKeyWDIZMXWYSDFKML-UHFFFAOYSA-N
XLogP3.13
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylhexyl)pyrrole-2-carbaldehyde?
The IUPAC name of 1-(5-methylhexyl)pyrrole-2-carbaldehyde (CID 115326772) is 1-(5-methylhexyl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-(5-methylhexyl)pyrrole-2-carbaldehyde?
The canonical SMILES for 1-(5-methylhexyl)pyrrole-2-carbaldehyde is CC(C)CCCCn1cccc1C=O.
What is the InChIKey of 1-(5-methylhexyl)pyrrole-2-carbaldehyde?
The InChIKey is WDIZMXWYSDFKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-11(2)6-3-4-8-13-9-5-7-12(13)10-14/h5,7,9-11H,3-4,6,8H2,1-2H3.
What are the key properties of 1-(5-methylhexyl)pyrrole-2-carbaldehyde?
1-(5-methylhexyl)pyrrole-2-carbaldehyde has a molecular weight of 193.29 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylhexyl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 115326772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).