1-hexan-3-yl-2,5-dimethylpyrrole-3-carbaldehyde

C13H21NO — CID 62118767

IUPAC1-hexan-3-yl-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCCCC(CC)n1c(C)cc(C=O)c1C
InChIInChI=1S/C13H21NO/c1-5-7-13(6-2)14-10(3)8-12(9-15)11(14)4/h8-9,13H,5-7H2,1-4H3
InChIKeyJGEOGHDSVCNCBI-UHFFFAOYSA-N
MW207.32 g/mol
LogP3.67
Rot. Bonds5

About 1-hexan-3-yl-2,5-dimethylpyrrole-3-carbaldehyde

1-hexan-3-yl-2,5-dimethylpyrrole-3-carbaldehyde (PubChem CID 62118767) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-hexan-3-yl-2,5-dimethylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-hexan-3-yl-2,5-dimethylpyrrole-3-carbaldehyde
PubChem CID62118767
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-hexan-3-yl-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCCCC(CC)n1c(C)cc(C=O)c1C
InChIInChI=1S/C13H21NO/c1-5-7-13(6-2)14-10(3)8-12(9-15)11(14)4/h8-9,13H,5-7H2,1-4H3
InChIKeyJGEOGHDSVCNCBI-UHFFFAOYSA-N
XLogP3.67
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.67
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

Laccase
CID 3153309
2,5-Dimethyl-1-propyl-1H-pyrrole-3-carbaldehyde
CID 2400455
2,5-Dimethyl-1-phenylpyrrole-3-carboxaldehyde
CID 66515
N-(2-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)ethyl)acetamide
CID 178134
3-(2,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrrol-3-yl)-3-oxopropanenitrile
CID 2115079
1-Cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 693331
1-Cyclohexyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 880072
2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 227177
1-Isopropyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 2466723
1-(2-Fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 818778
1,2,5-Trimethyl-1H-pyrrole-3-carbaldehyde
CID 226225
methyl 4-[3-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]butanoate
CID 2115242

Frequently Asked Questions

What is the IUPAC name of 1-hexan-3-yl-2,5-dimethylpyrrole-3-carbaldehyde?
The IUPAC name of 1-hexan-3-yl-2,5-dimethylpyrrole-3-carbaldehyde (CID 62118767) is 1-hexan-3-yl-2,5-dimethylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-hexan-3-yl-2,5-dimethylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-hexan-3-yl-2,5-dimethylpyrrole-3-carbaldehyde is CCCC(CC)n1c(C)cc(C=O)c1C.
What is the InChIKey of 1-hexan-3-yl-2,5-dimethylpyrrole-3-carbaldehyde?
The InChIKey is JGEOGHDSVCNCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-5-7-13(6-2)14-10(3)8-12(9-15)11(14)4/h8-9,13H,5-7H2,1-4H3.
What are the key properties of 1-hexan-3-yl-2,5-dimethylpyrrole-3-carbaldehyde?
1-hexan-3-yl-2,5-dimethylpyrrole-3-carbaldehyde has a molecular weight of 207.32 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexan-3-yl-2,5-dimethylpyrrole-3-carbaldehyde is sourced from PubChem (CID 62118767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).