1-ethyl-5-(3-methylbutyl)pyrrole-2-carbaldehyde

C12H19NO — CID 100792884

IUPAC1-ethyl-5-(3-methylbutyl)pyrrole-2-carbaldehyde
SMILESCCn1c(C=O)ccc1CCC(C)C
InChIInChI=1S/C12H19NO/c1-4-13-11(6-5-10(2)3)7-8-12(13)9-14/h7-10H,4-6H2,1-3H3
InChIKeyCDMSAROEKXCLNC-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.91
Rot. Bonds5

About 1-ethyl-5-(3-methylbutyl)pyrrole-2-carbaldehyde

1-ethyl-5-(3-methylbutyl)pyrrole-2-carbaldehyde (PubChem CID 100792884) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 1-ethyl-5-(3-methylbutyl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-ethyl-5-(3-methylbutyl)pyrrole-2-carbaldehyde
PubChem CID100792884
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name1-ethyl-5-(3-methylbutyl)pyrrole-2-carbaldehyde
SMILESCCn1c(C=O)ccc1CCC(C)C
InChIInChI=1S/C12H19NO/c1-4-13-11(6-5-10(2)3)7-8-12(13)9-14/h7-10H,4-6H2,1-3H3
InChIKeyCDMSAROEKXCLNC-UHFFFAOYSA-N
XLogP2.91
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-butan-2-yl]-5-propylpyrrole-2-carbaldehyde
CID 100793040
5-[(4-methylphenyl)methyl]-1-(2-methylpropyl)pyrrole-2-carbaldehyde
CID 100793501
1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carbaldehyde
CID 100793138
5-(2-methoxyethyl)-1-prop-2-enylpyrrole-2-carbaldehyde
CID 100793682
1-benzyl-5-(2-phenylethyl)pyrrole-2-carbaldehyde
CID 100793435
5-(hydroxymethyl)-1-(3-methylbutyl)pyrrole-2-carbaldehyde;3-hydroxy-2-methylpyran-4-one
CID 87861641
1-[(2R)-butan-2-yl]-5-(2-phenylethyl)pyrrole-2-carbaldehyde
CID 100793384
1-butan-2-yl-5-[(4-methylphenyl)methyl]pyrrole-2-carbaldehyde
CID 133155149
5-(3-methylbutyl)furan-2-carbaldehyde
CID 82374143
5-(2-hydroxyethyl)-1-methylpyrrole-2-carbaldehyde
CID 169092984
1-butyl-5-methylpyrrole-2-carbaldehyde
CID 30030197
2-ethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione
CID 142779701

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(3-methylbutyl)pyrrole-2-carbaldehyde?
The IUPAC name of 1-ethyl-5-(3-methylbutyl)pyrrole-2-carbaldehyde (CID 100792884) is 1-ethyl-5-(3-methylbutyl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-ethyl-5-(3-methylbutyl)pyrrole-2-carbaldehyde?
The canonical SMILES for 1-ethyl-5-(3-methylbutyl)pyrrole-2-carbaldehyde is CCn1c(C=O)ccc1CCC(C)C.
What is the InChIKey of 1-ethyl-5-(3-methylbutyl)pyrrole-2-carbaldehyde?
The InChIKey is CDMSAROEKXCLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-4-13-11(6-5-10(2)3)7-8-12(13)9-14/h7-10H,4-6H2,1-3H3.
What are the key properties of 1-ethyl-5-(3-methylbutyl)pyrrole-2-carbaldehyde?
1-ethyl-5-(3-methylbutyl)pyrrole-2-carbaldehyde has a molecular weight of 193.29 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(3-methylbutyl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 100792884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).