[(1S)-1-cyanooctyl] propanoate

C12H21NO2 — CID 71354114

IUPAC[(1S)-1-cyanooctyl] propanoate
SMILESCCCCCCC[C@@H](C#N)OC(=O)CC
InChIInChI=1S/C12H21NO2/c1-3-5-6-7-8-9-11(10-13)15-12(14)4-2/h11H,3-9H2,1-2H3/t11-/m0/s1
InChIKeyFANCGNNJNWWANW-NSHDSACASA-N
MW211.30 g/mol
LogP3.19
Rot. Bonds8

About [(1S)-1-cyanooctyl] propanoate

[(1S)-1-cyanooctyl] propanoate (PubChem CID 71354114) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is [(1S)-1-cyanooctyl] propanoate.

Molecular Properties

Compound Name[(1S)-1-cyanooctyl] propanoate
PubChem CID71354114
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name[(1S)-1-cyanooctyl] propanoate
SMILESCCCCCCC[C@@H](C#N)OC(=O)CC
InChIInChI=1S/C12H21NO2/c1-3-5-6-7-8-9-11(10-13)15-12(14)4-2/h11H,3-9H2,1-2H3/t11-/m0/s1
InChIKeyFANCGNNJNWWANW-NSHDSACASA-N
XLogP3.19
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 53.19
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

1-cyanoheptyl methyl carbonate
CID 10420302
1-propanoyloxyoctadecyl propanoate
CID 154386000
[(1S)-1-cyanohexyl] ethyl carbonate
CID 11492118
[(1R)-1-cyanohexyl] ethyl carbonate
CID 101208151
octadecan-7-yl propanoate
CID 87732278
tetradecan-6-yl propanoate
CID 15483723
[(2S)-dodecan-2-yl] propanoate
CID 162853259
hexadecan-2-yl propanoate
CID 154494346
[(1S)-1-cyano-3-methylbutyl] propanoate
CID 131848943
1-(1-propanoyloxyoctadecylsulfanyl)octadecyl propanoate
CID 174377602
2-cyanoheptadecanoic acid
CID 87316675
2-cyanononadecanoic acid
CID 87316687

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanooctyl] propanoate?
The IUPAC name of [(1S)-1-cyanooctyl] propanoate (CID 71354114) is [(1S)-1-cyanooctyl] propanoate.
What is the SMILES notation for [(1S)-1-cyanooctyl] propanoate?
The canonical SMILES for [(1S)-1-cyanooctyl] propanoate is CCCCCCC[C@@H](C#N)OC(=O)CC.
What is the InChIKey of [(1S)-1-cyanooctyl] propanoate?
The InChIKey is FANCGNNJNWWANW-NSHDSACASA-N. The full InChI is InChI=1S/C12H21NO2/c1-3-5-6-7-8-9-11(10-13)15-12(14)4-2/h11H,3-9H2,1-2H3/t11-/m0/s1.
What are the key properties of [(1S)-1-cyanooctyl] propanoate?
[(1S)-1-cyanooctyl] propanoate has a molecular weight of 211.30 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanooctyl] propanoate is sourced from PubChem (CID 71354114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).