2-[(2-methylpropan-2-yl)oxy]ethyl 3-phenylbutanoate

C16H24O3 — CID 160511208

IUPAC2-[(2-methylpropan-2-yl)oxy]ethyl 3-phenylbutanoate
SMILESCC(CC(=O)OCCOC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H24O3/c1-13(14-8-6-5-7-9-14)12-15(17)18-10-11-19-16(2,3)4/h5-9,13H,10-12H2,1-4H3
InChIKeyYWRHYHOLRBQMFS-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.54
Rot. Bonds6

About 2-[(2-methylpropan-2-yl)oxy]ethyl 3-phenylbutanoate

2-[(2-methylpropan-2-yl)oxy]ethyl 3-phenylbutanoate (PubChem CID 160511208) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]ethyl 3-phenylbutanoate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]ethyl 3-phenylbutanoate
PubChem CID160511208
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name2-[(2-methylpropan-2-yl)oxy]ethyl 3-phenylbutanoate
SMILESCC(CC(=O)OCCOC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H24O3/c1-13(14-8-6-5-7-9-14)12-15(17)18-10-11-19-16(2,3)4/h5-9,13H,10-12H2,1-4H3
InChIKeyYWRHYHOLRBQMFS-UHFFFAOYSA-N
XLogP3.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.54
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

2-[(2-methylpropan-2-yl)oxy]-N-(2-phenylpropyl)acetamide
CID 112605060
ethenyl (3R)-3-phenylbutanoate
CID 10487918
2-amino-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]acetic acid
CID 151837397
bis(2-aminoacetic acid);3-phenylbutanoic acid
CID 19068405
3-amino-N-[(2-methylpropan-2-yl)oxy]-3-phenylpropanamide
CID 82724007
2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1-phenylpropan-1-one
CID 112588356
[2-oxo-2-(4-phenylphenyl)ethyl] (3S)-3-phenylbutanoate
CID 7228115
(3S)-3-phenylbutanoate
CID 6950118
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7265853
N-methoxy-N-methyl-3-phenylbutanamide
CID 22612044
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate
CID 7265821
[2-(2-cyanoethylamino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7265779

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl 3-phenylbutanoate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl 3-phenylbutanoate (CID 160511208) is 2-[(2-methylpropan-2-yl)oxy]ethyl 3-phenylbutanoate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]ethyl 3-phenylbutanoate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]ethyl 3-phenylbutanoate is CC(CC(=O)OCCOC(C)(C)C)c1ccccc1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]ethyl 3-phenylbutanoate?
The InChIKey is YWRHYHOLRBQMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-13(14-8-6-5-7-9-14)12-15(17)18-10-11-19-16(2,3)4/h5-9,13H,10-12H2,1-4H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]ethyl 3-phenylbutanoate?
2-[(2-methylpropan-2-yl)oxy]ethyl 3-phenylbutanoate has a molecular weight of 264.36 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]ethyl 3-phenylbutanoate is sourced from PubChem (CID 160511208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).