dodecanoyl pyridine-3-carboxylate

C18H27NO3 — CID 23450156

IUPACdodecanoyl pyridine-3-carboxylate
SMILESCCCCCCCCCCCC(=O)OC(=O)c1cccnc1
InChIInChI=1S/C18H27NO3/c1-2-3-4-5-6-7-8-9-10-13-17(20)22-18(21)16-12-11-14-19-15-16/h11-12,14-15H,2-10,13H2,1H3
InChIKeySVJGNKICGZIRRB-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.69
Rot. Bonds11

About dodecanoyl pyridine-3-carboxylate

dodecanoyl pyridine-3-carboxylate (PubChem CID 23450156) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is dodecanoyl pyridine-3-carboxylate.

Molecular Properties

Compound Namedodecanoyl pyridine-3-carboxylate
PubChem CID23450156
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Namedodecanoyl pyridine-3-carboxylate
SMILESCCCCCCCCCCCC(=O)OC(=O)c1cccnc1
InChIInChI=1S/C18H27NO3/c1-2-3-4-5-6-7-8-9-10-13-17(20)22-18(21)16-12-11-14-19-15-16/h11-12,14-15H,2-10,13H2,1H3
InChIKeySVJGNKICGZIRRB-UHFFFAOYSA-N
XLogP4.69
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

hexadecanoyl benzoate
CID 57040691
octanoyl benzoate
CID 15556056
1-pyridin-3-ylundecan-1-one
CID 19756112
heptyl pyridine-3-carboxylate
CID 531638
hex-5-enoyl pyridine-3-carboxylate
CID 175156947
pent-4-enoyl pyridine-3-carboxylate
CID 175164052
1-O-methyl 3-O-octanoyl benzene-1,3-dicarboxylate
CID 174875379
pyridin-3-ylmethyl hexatetracontanoate
CID 102180878
azane;pyridine-3-carbonyl pyridine-3-carboxylate
CID 174932870
2,2-bis(pyridine-3-carbonyloxymethyl)octyl pyridine-3-carboxylate
CID 3588
octanoyl 4-(dimethylamino)benzoate
CID 57468337
dinonanoyl benzene-1,2-dicarboxylate
CID 175883332

Frequently Asked Questions

What is the IUPAC name of dodecanoyl pyridine-3-carboxylate?
The IUPAC name of dodecanoyl pyridine-3-carboxylate (CID 23450156) is dodecanoyl pyridine-3-carboxylate.
What is the SMILES notation for dodecanoyl pyridine-3-carboxylate?
The canonical SMILES for dodecanoyl pyridine-3-carboxylate is CCCCCCCCCCCC(=O)OC(=O)c1cccnc1.
What is the InChIKey of dodecanoyl pyridine-3-carboxylate?
The InChIKey is SVJGNKICGZIRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-2-3-4-5-6-7-8-9-10-13-17(20)22-18(21)16-12-11-14-19-15-16/h11-12,14-15H,2-10,13H2,1H3.
What are the key properties of dodecanoyl pyridine-3-carboxylate?
dodecanoyl pyridine-3-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 4.69, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanoyl pyridine-3-carboxylate is sourced from PubChem (CID 23450156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).