[(4S)-4-acetyloxy-4-cyanobutyl] acetate

C9H13NO4 — CID 71407539

IUPAC[(4S)-4-acetyloxy-4-cyanobutyl] acetate
SMILESCC(=O)OCCC[C@@H](C#N)OC(C)=O
InChIInChI=1S/C9H13NO4/c1-7(11)13-5-3-4-9(6-10)14-8(2)12/h9H,3-5H2,1-2H3/t9-/m0/s1
InChIKeyBIOSKAKRUYHNII-VIFPVBQESA-N
MW199.21 g/mol
LogP0.78
Rot. Bonds5

About [(4S)-4-acetyloxy-4-cyanobutyl] acetate

[(4S)-4-acetyloxy-4-cyanobutyl] acetate (PubChem CID 71407539) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is [(4S)-4-acetyloxy-4-cyanobutyl] acetate.

Molecular Properties

Compound Name[(4S)-4-acetyloxy-4-cyanobutyl] acetate
PubChem CID71407539
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name[(4S)-4-acetyloxy-4-cyanobutyl] acetate
SMILESCC(=O)OCCC[C@@H](C#N)OC(C)=O
InChIInChI=1S/C9H13NO4/c1-7(11)13-5-3-4-9(6-10)14-8(2)12/h9H,3-5H2,1-2H3/t9-/m0/s1
InChIKeyBIOSKAKRUYHNII-VIFPVBQESA-N
XLogP0.78
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-4-bromo-1-cyanobutyl] acetate
CID 102294115
[(1R)-5-bromo-1-cyanopentyl] acetate
CID 102294116
(4-acetyloxy-4-cyanobutoxy)-(2-methylpropyl)-oxophosphanium
CID 175143909
(5-acetyloxy-6,6-dimethylheptyl) acetate
CID 15812151
[(4R)-4-acetyloxydecyl] acetate
CID 87160095
3-thiocyanatopropyl acetate
CID 10820856
1-cyanobut-3-enyl acetate
CID 73018161
[(1S)-1-cyanohexyl] ethyl carbonate
CID 11492118
[(1R)-1-cyanohexyl] ethyl carbonate
CID 101208151
11-acetyloxyundecyl acetate
CID 87784419
(5-acetyloxy-4-hydroxypentyl) acetate
CID 74929582
5-hydroxyhexyl acetate;hydrate
CID 175237271

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-acetyloxy-4-cyanobutyl] acetate?
The IUPAC name of [(4S)-4-acetyloxy-4-cyanobutyl] acetate (CID 71407539) is [(4S)-4-acetyloxy-4-cyanobutyl] acetate.
What is the SMILES notation for [(4S)-4-acetyloxy-4-cyanobutyl] acetate?
The canonical SMILES for [(4S)-4-acetyloxy-4-cyanobutyl] acetate is CC(=O)OCCC[C@@H](C#N)OC(C)=O.
What is the InChIKey of [(4S)-4-acetyloxy-4-cyanobutyl] acetate?
The InChIKey is BIOSKAKRUYHNII-VIFPVBQESA-N. The full InChI is InChI=1S/C9H13NO4/c1-7(11)13-5-3-4-9(6-10)14-8(2)12/h9H,3-5H2,1-2H3/t9-/m0/s1.
What are the key properties of [(4S)-4-acetyloxy-4-cyanobutyl] acetate?
[(4S)-4-acetyloxy-4-cyanobutyl] acetate has a molecular weight of 199.21 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-acetyloxy-4-cyanobutyl] acetate is sourced from PubChem (CID 71407539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).