3-propanoyloxybutan-2-yl 4-cyanobenzoate

C15H17NO4 — CID 54359860

IUPAC3-propanoyloxybutan-2-yl 4-cyanobenzoate
SMILESCCC(=O)OC(C)C(C)OC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C15H17NO4/c1-4-14(17)19-10(2)11(3)20-15(18)13-7-5-12(9-16)6-8-13/h5-8,10-11H,4H2,1-3H3
InChIKeyULTKWVMQIDMNLS-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.45
Rot. Bonds5

About 3-propanoyloxybutan-2-yl 4-cyanobenzoate

3-propanoyloxybutan-2-yl 4-cyanobenzoate (PubChem CID 54359860) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-propanoyloxybutan-2-yl 4-cyanobenzoate.

Molecular Properties

Compound Name3-propanoyloxybutan-2-yl 4-cyanobenzoate
PubChem CID54359860
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name3-propanoyloxybutan-2-yl 4-cyanobenzoate
SMILESCCC(=O)OC(C)C(C)OC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C15H17NO4/c1-4-14(17)19-10(2)11(3)20-15(18)13-7-5-12(9-16)6-8-13/h5-8,10-11H,4H2,1-3H3
InChIKeyULTKWVMQIDMNLS-UHFFFAOYSA-N
XLogP2.45
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

octan-2-yl 4-cyanobenzoate
CID 582576
[(1S)-1-cyanoethyl] 4-cyanobenzoate
CID 2592494
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
[(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl] 4-cyanobenzoate
CID 2103856
3-propanoyloxybutan-2-yl propanoate
CID 14494224
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-cyanobenzoate
CID 46810093
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 3976033
1-(4-cyanophenyl)propyl 4-pentoxybenzoate
CID 54375399
(4-cyanophenyl) propanoate
CID 643285
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 47003938
4-(3-oxopentan-2-yl)benzonitrile
CID 137429446

Frequently Asked Questions

What is the IUPAC name of 3-propanoyloxybutan-2-yl 4-cyanobenzoate?
The IUPAC name of 3-propanoyloxybutan-2-yl 4-cyanobenzoate (CID 54359860) is 3-propanoyloxybutan-2-yl 4-cyanobenzoate.
What is the SMILES notation for 3-propanoyloxybutan-2-yl 4-cyanobenzoate?
The canonical SMILES for 3-propanoyloxybutan-2-yl 4-cyanobenzoate is CCC(=O)OC(C)C(C)OC(=O)c1ccc(C#N)cc1.
What is the InChIKey of 3-propanoyloxybutan-2-yl 4-cyanobenzoate?
The InChIKey is ULTKWVMQIDMNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-4-14(17)19-10(2)11(3)20-15(18)13-7-5-12(9-16)6-8-13/h5-8,10-11H,4H2,1-3H3.
What are the key properties of 3-propanoyloxybutan-2-yl 4-cyanobenzoate?
3-propanoyloxybutan-2-yl 4-cyanobenzoate has a molecular weight of 275.30 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propanoyloxybutan-2-yl 4-cyanobenzoate is sourced from PubChem (CID 54359860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).