1-(2,2-dimethylbutyl)-2,5-dimethylpyrrole-3-carbaldehyde

C13H21NO — CID 103461869

IUPAC1-(2,2-dimethylbutyl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCCC(C)(C)Cn1c(C)cc(C=O)c1C
InChIInChI=1S/C13H21NO/c1-6-13(4,5)9-14-10(2)7-12(8-15)11(14)3/h7-8H,6,9H2,1-5H3
InChIKeyMAGCURDMCRAZTF-UHFFFAOYSA-N
MW207.32 g/mol
LogP3.35
Rot. Bonds4

About 1-(2,2-dimethylbutyl)-2,5-dimethylpyrrole-3-carbaldehyde

1-(2,2-dimethylbutyl)-2,5-dimethylpyrrole-3-carbaldehyde (PubChem CID 103461869) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-(2,2-dimethylbutyl)-2,5-dimethylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(2,2-dimethylbutyl)-2,5-dimethylpyrrole-3-carbaldehyde
PubChem CID103461869
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-(2,2-dimethylbutyl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCCC(C)(C)Cn1c(C)cc(C=O)c1C
InChIInChI=1S/C13H21NO/c1-6-13(4,5)9-14-10(2)7-12(8-15)11(14)3/h7-8H,6,9H2,1-5H3
InChIKeyMAGCURDMCRAZTF-UHFFFAOYSA-N
XLogP3.35
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.35
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

2-(3-formyl-2,5-dimethylpyrrol-1-yl)acetonitrile
CID 39869824
2,5-dimethyl-1-pentan-3-ylpyrrole-3-carbaldehyde
CID 23008366
1-[(2-ethylphenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde
CID 64693629
3-(3-formyl-2,5-dimethylpyrrol-1-yl)propanamide
CID 43553582
1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde
CID 23008567
1-(1,4-dioxan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 61024491
2,5-dimethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrole-3-carbaldehyde
CID 62056250
1-hexan-3-yl-2,5-dimethylpyrrole-3-carbaldehyde
CID 62118767
2,5-dimethyl-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-3-carbaldehyde
CID 106402123
2,5-dimethyl-1-[(2-methylcyclopentyl)methyl]pyrrole-3-carbaldehyde
CID 107418791
2,5-dimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-3-carbaldehyde
CID 10851959
1-(2-but-3-enoxyethyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 106402129

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylbutyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The IUPAC name of 1-(2,2-dimethylbutyl)-2,5-dimethylpyrrole-3-carbaldehyde (CID 103461869) is 1-(2,2-dimethylbutyl)-2,5-dimethylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(2,2-dimethylbutyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-(2,2-dimethylbutyl)-2,5-dimethylpyrrole-3-carbaldehyde is CCC(C)(C)Cn1c(C)cc(C=O)c1C.
What is the InChIKey of 1-(2,2-dimethylbutyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The InChIKey is MAGCURDMCRAZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-6-13(4,5)9-14-10(2)7-12(8-15)11(14)3/h7-8H,6,9H2,1-5H3.
What are the key properties of 1-(2,2-dimethylbutyl)-2,5-dimethylpyrrole-3-carbaldehyde?
1-(2,2-dimethylbutyl)-2,5-dimethylpyrrole-3-carbaldehyde has a molecular weight of 207.32 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylbutyl)-2,5-dimethylpyrrole-3-carbaldehyde is sourced from PubChem (CID 103461869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).