1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carbaldehyde

C13H21NO — CID 100793138

IUPAC1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carbaldehyde
SMILESCCCCc1ccc(C=O)n1[C@H](C)CC
InChIInChI=1S/C13H21NO/c1-4-6-7-12-8-9-13(10-15)14(12)11(3)5-2/h8-11H,4-7H2,1-3H3/t11-/m1/s1
InChIKeyYKMPYXOMURBQCL-LLVKDONJSA-N
MW207.32 g/mol
LogP3.61
Rot. Bonds6

About 1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carbaldehyde

1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carbaldehyde (PubChem CID 100793138) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carbaldehyde
PubChem CID100793138
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carbaldehyde
SMILESCCCCc1ccc(C=O)n1[C@H](C)CC
InChIInChI=1S/C13H21NO/c1-4-6-7-12-8-9-13(10-15)14(12)11(3)5-2/h8-11H,4-7H2,1-3H3/t11-/m1/s1
InChIKeyYKMPYXOMURBQCL-LLVKDONJSA-N
XLogP3.61
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.61
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
1-butan-2-yl-5-[(4-methylphenyl)methyl]pyrrole-2-carbaldehyde
CID 133155149
1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carboxylic acid
CID 100793148
1-[(2S)-butan-2-yl]-5-(cyclohexylmethyl)pyrrole-2-carbaldehyde
CID 100792790
1-ethyl-5-(3-methylbutyl)pyrrole-2-carbaldehyde
CID 100792884
1-[(2R)-butan-2-yl]pyrrole-2-carbaldehyde
CID 93059389
ethyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate
CID 163166514
1-[(2S)-butan-2-yl]-2,5-dimethylpyrrole
CID 7036282
1-butyl-5-methylpyrrole-2-carbaldehyde
CID 30030197
1-cyclopropyl-5-ethylpyrrole-2-carbaldehyde
CID 100588441
4-(4-butylphenoxy)benzaldehyde
CID 10824839
sodium;hydride;(4-pentylphenyl) formate
CID 174654001

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carbaldehyde?
The IUPAC name of 1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carbaldehyde (CID 100793138) is 1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carbaldehyde?
The canonical SMILES for 1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carbaldehyde is CCCCc1ccc(C=O)n1[C@H](C)CC.
What is the InChIKey of 1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carbaldehyde?
The InChIKey is YKMPYXOMURBQCL-LLVKDONJSA-N. The full InChI is InChI=1S/C13H21NO/c1-4-6-7-12-8-9-13(10-15)14(12)11(3)5-2/h8-11H,4-7H2,1-3H3/t11-/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carbaldehyde?
1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carbaldehyde has a molecular weight of 207.32 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carbaldehyde is sourced from PubChem (CID 100793138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).