hexyl 2-formylpyridine-4-carboxylate

C13H17NO3 — CID 54083120

IUPAChexyl 2-formylpyridine-4-carboxylate
SMILESCCCCCCOC(=O)c1ccnc(C=O)c1
InChIInChI=1S/C13H17NO3/c1-2-3-4-5-8-17-13(16)11-6-7-14-12(9-11)10-15/h6-7,9-10H,2-5,8H2,1H3
InChIKeyHLUXVIULSLOFDG-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.63
Rot. Bonds7

About hexyl 2-formylpyridine-4-carboxylate

hexyl 2-formylpyridine-4-carboxylate (PubChem CID 54083120) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is hexyl 2-formylpyridine-4-carboxylate.

Molecular Properties

Compound Namehexyl 2-formylpyridine-4-carboxylate
PubChem CID54083120
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namehexyl 2-formylpyridine-4-carboxylate
SMILESCCCCCCOC(=O)c1ccnc(C=O)c1
InChIInChI=1S/C13H17NO3/c1-2-3-4-5-8-17-13(16)11-6-7-14-12(9-11)10-15/h6-7,9-10H,2-5,8H2,1H3
InChIKeyHLUXVIULSLOFDG-UHFFFAOYSA-N
XLogP2.63
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(4-heptoxycarbonyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium
CID 158719684
2-(4-hexoxycarbonyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium
CID 158415577
octyl 2-(aminomethyl)pyridine-4-carboxylate
CID 114325028
undecyl pyridine-4-carboxylate
CID 531738
nonyl pyridine-4-carboxylate
CID 531737
5-(2-butoxyethoxy)pentyl 2-[4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate
CID 159072867
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
pentyl pyridine-4-carboxylate
CID 531655
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124

Frequently Asked Questions

What is the IUPAC name of hexyl 2-formylpyridine-4-carboxylate?
The IUPAC name of hexyl 2-formylpyridine-4-carboxylate (CID 54083120) is hexyl 2-formylpyridine-4-carboxylate.
What is the SMILES notation for hexyl 2-formylpyridine-4-carboxylate?
The canonical SMILES for hexyl 2-formylpyridine-4-carboxylate is CCCCCCOC(=O)c1ccnc(C=O)c1.
What is the InChIKey of hexyl 2-formylpyridine-4-carboxylate?
The InChIKey is HLUXVIULSLOFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-3-4-5-8-17-13(16)11-6-7-14-12(9-11)10-15/h6-7,9-10H,2-5,8H2,1H3.
What are the key properties of hexyl 2-formylpyridine-4-carboxylate?
hexyl 2-formylpyridine-4-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-formylpyridine-4-carboxylate is sourced from PubChem (CID 54083120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).