3,3-dimethylbutyl 2-(2-cyanophenoxy)propanoate

C16H21NO3 — CID 78858515

IUPAC3,3-dimethylbutyl 2-(2-cyanophenoxy)propanoate
SMILESCC(Oc1ccccc1C#N)C(=O)OCCC(C)(C)C
InChIInChI=1S/C16H21NO3/c1-12(15(18)19-10-9-16(2,3)4)20-14-8-6-5-7-13(14)11-17/h5-8,12H,9-10H2,1-4H3
InChIKeyLQLSPIVQGBSWAE-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.30
Rot. Bonds5

About 3,3-dimethylbutyl 2-(2-cyanophenoxy)propanoate

3,3-dimethylbutyl 2-(2-cyanophenoxy)propanoate (PubChem CID 78858515) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3,3-dimethylbutyl 2-(2-cyanophenoxy)propanoate.

Molecular Properties

Compound Name3,3-dimethylbutyl 2-(2-cyanophenoxy)propanoate
PubChem CID78858515
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3,3-dimethylbutyl 2-(2-cyanophenoxy)propanoate
SMILESCC(Oc1ccccc1C#N)C(=O)OCCC(C)(C)C
InChIInChI=1S/C16H21NO3/c1-12(15(18)19-10-9-16(2,3)4)20-14-8-6-5-7-13(14)11-17/h5-8,12H,9-10H2,1-4H3
InChIKeyLQLSPIVQGBSWAE-UHFFFAOYSA-N
XLogP3.30
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2-cyanophenoxy)propanoate
CID 21465360
2-(2-cyanophenoxy)-N-(2-hydroxy-2-methylpropyl)propanamide
CID 65110496
2-(2-cyanophenoxy)-N-[(2S)-2-hydroxypropyl]propanamide
CID 83030552
2-(2-cyanophenoxy)-N-(3-hydroxy-2-methylbutan-2-yl)propanamide
CID 115884445
2-(2-cyanophenoxy)-N-(2-hydroxy-2-methylpentyl)propanamide
CID 103712947
N-(2-amino-2-oxoethoxy)-2-(2-cyanophenoxy)propanamide
CID 112550843
2-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7560443
ethyl N-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]carbamate
CID 37002364
2-(2-cyanophenoxy)-N-(4-hydroxy-2,2-dimethylpentyl)propanamide
CID 111480051
2-(2-cyanophenoxy)-2,4-dimethylpentanoic acid
CID 114989523
2-(2-cyanophenoxy)-N-methylsulfonylpropanamide
CID 47232876
2-(2-cyanophenoxy)-N-cyclopropyl-N-(2-hydroxyethyl)propanamide
CID 43576582

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 2-(2-cyanophenoxy)propanoate?
The IUPAC name of 3,3-dimethylbutyl 2-(2-cyanophenoxy)propanoate (CID 78858515) is 3,3-dimethylbutyl 2-(2-cyanophenoxy)propanoate.
What is the SMILES notation for 3,3-dimethylbutyl 2-(2-cyanophenoxy)propanoate?
The canonical SMILES for 3,3-dimethylbutyl 2-(2-cyanophenoxy)propanoate is CC(Oc1ccccc1C#N)C(=O)OCCC(C)(C)C.
What is the InChIKey of 3,3-dimethylbutyl 2-(2-cyanophenoxy)propanoate?
The InChIKey is LQLSPIVQGBSWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12(15(18)19-10-9-16(2,3)4)20-14-8-6-5-7-13(14)11-17/h5-8,12H,9-10H2,1-4H3.
What are the key properties of 3,3-dimethylbutyl 2-(2-cyanophenoxy)propanoate?
3,3-dimethylbutyl 2-(2-cyanophenoxy)propanoate has a molecular weight of 275.35 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 2-(2-cyanophenoxy)propanoate is sourced from PubChem (CID 78858515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).