5-butoxypyridine-3-carbaldehyde

C10H13NO2 — CID 89111461

IUPAC5-butoxypyridine-3-carbaldehyde
SMILESCCCCOc1cncc(C=O)c1
InChIInChI=1S/C10H13NO2/c1-2-3-4-13-10-5-9(8-12)6-11-7-10/h5-8H,2-4H2,1H3
InChIKeyZKTIVPCCDMBPQY-UHFFFAOYSA-N
MW179.22 g/mol
LogP2.07
Rot. Bonds5

About 5-butoxypyridine-3-carbaldehyde

5-butoxypyridine-3-carbaldehyde (PubChem CID 89111461) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 5-butoxypyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-butoxypyridine-3-carbaldehyde
PubChem CID89111461
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name5-butoxypyridine-3-carbaldehyde
SMILESCCCCOc1cncc(C=O)c1
InChIInChI=1S/C10H13NO2/c1-2-3-4-13-10-5-9(8-12)6-11-7-10/h5-8H,2-4H2,1H3
InChIKeyZKTIVPCCDMBPQY-UHFFFAOYSA-N
XLogP2.07
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 52.07
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'}

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Related Compounds

5-[(4-methoxyphenyl)methoxy]pyridine-3-carbaldehyde
CID 113469448
5-(4-propylphenoxy)pyridine-3-carbaldehyde
CID 113469461
3,5-didodecoxybenzaldehyde
CID 23127431
3-butoxybenzaldehyde;ethane
CID 91380350
5-butoxypyridine-3-carboxylic acid
CID 63851154
7-heptoxyquinoline-3-carbaldehyde
CID 23600236
4-icosoxybenzaldehyde
CID 23127488
3-butoxybenzaldehyde;3-hydroxybenzaldehyde
CID 157058924
2-(4-decoxyphenyl)pyrimidine-5-carbaldehyde
CID 139641868
5-butoxybenzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 174155515
5-butoxy-N-propylpyridin-3-amine
CID 104536219
5-octoxypyridin-3-amine
CID 104536057

Frequently Asked Questions

What is the IUPAC name of 5-butoxypyridine-3-carbaldehyde?
The IUPAC name of 5-butoxypyridine-3-carbaldehyde (CID 89111461) is 5-butoxypyridine-3-carbaldehyde.
What is the SMILES notation for 5-butoxypyridine-3-carbaldehyde?
The canonical SMILES for 5-butoxypyridine-3-carbaldehyde is CCCCOc1cncc(C=O)c1.
What is the InChIKey of 5-butoxypyridine-3-carbaldehyde?
The InChIKey is ZKTIVPCCDMBPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-3-4-13-10-5-9(8-12)6-11-7-10/h5-8H,2-4H2,1H3.
What are the key properties of 5-butoxypyridine-3-carbaldehyde?
5-butoxypyridine-3-carbaldehyde has a molecular weight of 179.22 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxypyridine-3-carbaldehyde is sourced from PubChem (CID 89111461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).