butan-2-yl 3-methyl-2-phenoxybutanoate

C15H22O3 — CID 166438385

IUPACbutan-2-yl 3-methyl-2-phenoxybutanoate
SMILESCCC(C)OC(=O)C(Oc1ccccc1)C(C)C
InChIInChI=1S/C15H22O3/c1-5-12(4)17-15(16)14(11(2)3)18-13-9-7-6-8-10-13/h6-12,14H,5H2,1-4H3
InChIKeyGVJJVGBHADAWGH-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.43
Rot. Bonds6

About butan-2-yl 3-methyl-2-phenoxybutanoate

butan-2-yl 3-methyl-2-phenoxybutanoate (PubChem CID 166438385) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is butan-2-yl 3-methyl-2-phenoxybutanoate.

Molecular Properties

Compound Namebutan-2-yl 3-methyl-2-phenoxybutanoate
PubChem CID166438385
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namebutan-2-yl 3-methyl-2-phenoxybutanoate
SMILESCCC(C)OC(=O)C(Oc1ccccc1)C(C)C
InChIInChI=1S/C15H22O3/c1-5-12(4)17-15(16)14(11(2)3)18-13-9-7-6-8-10-13/h6-12,14H,5H2,1-4H3
InChIKeyGVJJVGBHADAWGH-UHFFFAOYSA-N
XLogP3.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-phenoxypentanamide
CID 173059765
dibutan-2-yl 2,3-diethyl-2,3-diphenoxybutanedioate
CID 139989393
butan-2-yl 2-amino-2-phenylacetate;hydrochloride
CID 139951083
1-(3-phenoxyphenyl)propyl 2-(4-chlorophenoxy)-3-methylbutanoate
CID 54051365
2-butan-2-yloxycarbonyl-6-phenoxyhexanoic acid
CID 70556518
butan-2-yl 2-ethoxy-2-phenylacetate
CID 118039785
4-butan-2-yloxybenzoic acid
CID 5132695
ethyl 2-(4-bromophenoxy)-3-methylbutanoate
CID 53269458
ethyl 1-phenoxyethyl carbonate
CID 173360681
4-methyl-3-(4-phenylphenoxy)hexan-2-one
CID 67565039
butan-2-yl (2R)-2-benzamido-3-hydroxypropanoate
CID 101068165
butan-2-yl (2S)-2-benzamido-3-hydroxypropanoate
CID 101068168

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-methyl-2-phenoxybutanoate?
The IUPAC name of butan-2-yl 3-methyl-2-phenoxybutanoate (CID 166438385) is butan-2-yl 3-methyl-2-phenoxybutanoate.
What is the SMILES notation for butan-2-yl 3-methyl-2-phenoxybutanoate?
The canonical SMILES for butan-2-yl 3-methyl-2-phenoxybutanoate is CCC(C)OC(=O)C(Oc1ccccc1)C(C)C.
What is the InChIKey of butan-2-yl 3-methyl-2-phenoxybutanoate?
The InChIKey is GVJJVGBHADAWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-5-12(4)17-15(16)14(11(2)3)18-13-9-7-6-8-10-13/h6-12,14H,5H2,1-4H3.
What are the key properties of butan-2-yl 3-methyl-2-phenoxybutanoate?
butan-2-yl 3-methyl-2-phenoxybutanoate has a molecular weight of 250.34 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-methyl-2-phenoxybutanoate is sourced from PubChem (CID 166438385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).