3-(1,5-dimethoxypentan-3-yl)-1H-pyrrole-2-carbaldehyde

C12H19NO3 — CID 86671553

IUPAC3-(1,5-dimethoxypentan-3-yl)-1H-pyrrole-2-carbaldehyde
SMILESCOCCC(CCOC)c1cc[nH]c1C=O
InChIInChI=1S/C12H19NO3/c1-15-7-4-10(5-8-16-2)11-3-6-13-12(11)9-14/h3,6,9-10,13H,4-5,7-8H2,1-2H3
InChIKeyYSRXRDTUYNMQNZ-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.98
Rot. Bonds8

About 3-(1,5-dimethoxypentan-3-yl)-1H-pyrrole-2-carbaldehyde

3-(1,5-dimethoxypentan-3-yl)-1H-pyrrole-2-carbaldehyde (PubChem CID 86671553) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-(1,5-dimethoxypentan-3-yl)-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name3-(1,5-dimethoxypentan-3-yl)-1H-pyrrole-2-carbaldehyde
PubChem CID86671553
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-(1,5-dimethoxypentan-3-yl)-1H-pyrrole-2-carbaldehyde
SMILESCOCCC(CCOC)c1cc[nH]c1C=O
InChIInChI=1S/C12H19NO3/c1-15-7-4-10(5-8-16-2)11-3-6-13-12(11)9-14/h3,6,9-10,13H,4-5,7-8H2,1-2H3
InChIKeyYSRXRDTUYNMQNZ-UHFFFAOYSA-N
XLogP1.98
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1,5-dimethoxypentan-3-yl)-1H-pyrrole-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,5-dimethoxypentan-3-yl)-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 3-(1,5-dimethoxypentan-3-yl)-1H-pyrrole-2-carbaldehyde (CID 86671553) is 3-(1,5-dimethoxypentan-3-yl)-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 3-(1,5-dimethoxypentan-3-yl)-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 3-(1,5-dimethoxypentan-3-yl)-1H-pyrrole-2-carbaldehyde is COCCC(CCOC)c1cc[nH]c1C=O.
What is the InChIKey of 3-(1,5-dimethoxypentan-3-yl)-1H-pyrrole-2-carbaldehyde?
The InChIKey is YSRXRDTUYNMQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-15-7-4-10(5-8-16-2)11-3-6-13-12(11)9-14/h3,6,9-10,13H,4-5,7-8H2,1-2H3.
What are the key properties of 3-(1,5-dimethoxypentan-3-yl)-1H-pyrrole-2-carbaldehyde?
3-(1,5-dimethoxypentan-3-yl)-1H-pyrrole-2-carbaldehyde has a molecular weight of 225.29 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethoxypentan-3-yl)-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 86671553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).