1-(2-but-3-enoxyethyl)-2,5-dimethylpyrrole-3-carbaldehyde

C13H19NO2 — CID 106402129

IUPAC1-(2-but-3-enoxyethyl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESC=CCCOCCn1c(C)cc(C=O)c1C
InChIInChI=1S/C13H19NO2/c1-4-5-7-16-8-6-14-11(2)9-13(10-15)12(14)3/h4,9-10H,1,5-8H2,2-3H3
InChIKeyPCBHKSRNXQIRPX-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.51
Rot. Bonds7

About 1-(2-but-3-enoxyethyl)-2,5-dimethylpyrrole-3-carbaldehyde

1-(2-but-3-enoxyethyl)-2,5-dimethylpyrrole-3-carbaldehyde (PubChem CID 106402129) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-(2-but-3-enoxyethyl)-2,5-dimethylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(2-but-3-enoxyethyl)-2,5-dimethylpyrrole-3-carbaldehyde
PubChem CID106402129
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-(2-but-3-enoxyethyl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESC=CCCOCCn1c(C)cc(C=O)c1C
InChIInChI=1S/C13H19NO2/c1-4-5-7-16-8-6-14-11(2)9-13(10-15)12(14)3/h4,9-10H,1,5-8H2,2-3H3
InChIKeyPCBHKSRNXQIRPX-UHFFFAOYSA-N
XLogP2.51
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-but-3-enoxyethyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The IUPAC name of 1-(2-but-3-enoxyethyl)-2,5-dimethylpyrrole-3-carbaldehyde (CID 106402129) is 1-(2-but-3-enoxyethyl)-2,5-dimethylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(2-but-3-enoxyethyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-(2-but-3-enoxyethyl)-2,5-dimethylpyrrole-3-carbaldehyde is C=CCCOCCn1c(C)cc(C=O)c1C.
What is the InChIKey of 1-(2-but-3-enoxyethyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The InChIKey is PCBHKSRNXQIRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-5-7-16-8-6-14-11(2)9-13(10-15)12(14)3/h4,9-10H,1,5-8H2,2-3H3.
What are the key properties of 1-(2-but-3-enoxyethyl)-2,5-dimethylpyrrole-3-carbaldehyde?
1-(2-but-3-enoxyethyl)-2,5-dimethylpyrrole-3-carbaldehyde has a molecular weight of 221.30 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-but-3-enoxyethyl)-2,5-dimethylpyrrole-3-carbaldehyde is sourced from PubChem (CID 106402129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).