octan-2-yl 4-cyanobenzoate

C16H21NO2 — CID 582576

IUPACoctan-2-yl 4-cyanobenzoate
SMILESCCCCCCC(C)OC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H21NO2/c1-3-4-5-6-7-13(2)19-16(18)15-10-8-14(12-17)9-11-15/h8-11,13H,3-7H2,1-2H3
InChIKeyIUBQXWSMUQUULU-UHFFFAOYSA-N
MW259.35 g/mol
LogP4.07
Rot. Bonds7

About octan-2-yl 4-cyanobenzoate

octan-2-yl 4-cyanobenzoate (PubChem CID 582576) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is octan-2-yl 4-cyanobenzoate.

Molecular Properties

Compound Nameoctan-2-yl 4-cyanobenzoate
PubChem CID582576
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Nameoctan-2-yl 4-cyanobenzoate
SMILESCCCCCCC(C)OC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H21NO2/c1-3-4-5-6-7-13(2)19-16(18)15-10-8-14(12-17)9-11-15/h8-11,13H,3-7H2,1-2H3
InChIKeyIUBQXWSMUQUULU-UHFFFAOYSA-N
XLogP4.07
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 54.07
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
[(2R)-nonan-2-yl] 4-ethynylbenzoate
CID 13008221
[(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
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
[(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
4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728
[(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate
CID 139602078
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
(4-octoxyphenyl) 4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]benzoate
CID 102437397
octan-2-yl 4-acetamidobenzoate
CID 102596170

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 4-cyanobenzoate?
The IUPAC name of octan-2-yl 4-cyanobenzoate (CID 582576) is octan-2-yl 4-cyanobenzoate.
What is the SMILES notation for octan-2-yl 4-cyanobenzoate?
The canonical SMILES for octan-2-yl 4-cyanobenzoate is CCCCCCC(C)OC(=O)c1ccc(C#N)cc1.
What is the InChIKey of octan-2-yl 4-cyanobenzoate?
The InChIKey is IUBQXWSMUQUULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-3-4-5-6-7-13(2)19-16(18)15-10-8-14(12-17)9-11-15/h8-11,13H,3-7H2,1-2H3.
What are the key properties of octan-2-yl 4-cyanobenzoate?
octan-2-yl 4-cyanobenzoate has a molecular weight of 259.35 g/mol, XLogP of 4.07, 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-cyanobenzoate is sourced from PubChem (CID 582576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).