octan-2-yl 4-chloropyridine-3-carboxylate

C14H20ClNO2 — CID 116628358

IUPACoctan-2-yl 4-chloropyridine-3-carboxylate
SMILESCCCCCCC(C)OC(=O)c1cnccc1Cl
InChIInChI=1S/C14H20ClNO2/c1-3-4-5-6-7-11(2)18-14(17)12-10-16-9-8-13(12)15/h8-11H,3-7H2,1-2H3
InChIKeyBXPUMXJQJFFPMH-UHFFFAOYSA-N
MW269.77 g/mol
LogP4.25
Rot. Bonds7

About octan-2-yl 4-chloropyridine-3-carboxylate

octan-2-yl 4-chloropyridine-3-carboxylate (PubChem CID 116628358) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is octan-2-yl 4-chloropyridine-3-carboxylate.

Molecular Properties

Compound Nameoctan-2-yl 4-chloropyridine-3-carboxylate
PubChem CID116628358
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Nameoctan-2-yl 4-chloropyridine-3-carboxylate
SMILESCCCCCCC(C)OC(=O)c1cnccc1Cl
InChIInChI=1S/C14H20ClNO2/c1-3-4-5-6-7-11(2)18-14(17)12-10-16-9-8-13(12)15/h8-11H,3-7H2,1-2H3
InChIKeyBXPUMXJQJFFPMH-UHFFFAOYSA-N
XLogP4.25
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
octan-2-yl naphthalene-1-carboxylate
CID 152706157
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
CID 59288938
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
octan-2-yl 2-amino-5-hydroxybenzoate
CID 63540765
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
pentadecan-6-yl 2-chlorobenzoate
CID 531611
octan-2-yl 1,3-thiazole-2-carboxylate
CID 174358733

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 4-chloropyridine-3-carboxylate?
The IUPAC name of octan-2-yl 4-chloropyridine-3-carboxylate (CID 116628358) is octan-2-yl 4-chloropyridine-3-carboxylate.
What is the SMILES notation for octan-2-yl 4-chloropyridine-3-carboxylate?
The canonical SMILES for octan-2-yl 4-chloropyridine-3-carboxylate is CCCCCCC(C)OC(=O)c1cnccc1Cl.
What is the InChIKey of octan-2-yl 4-chloropyridine-3-carboxylate?
The InChIKey is BXPUMXJQJFFPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-3-4-5-6-7-11(2)18-14(17)12-10-16-9-8-13(12)15/h8-11H,3-7H2,1-2H3.
What are the key properties of octan-2-yl 4-chloropyridine-3-carboxylate?
octan-2-yl 4-chloropyridine-3-carboxylate has a molecular weight of 269.77 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 4-chloropyridine-3-carboxylate is sourced from PubChem (CID 116628358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).