tert-butyl 3-methyl-2-phenylpentanoate

C16H24O2 — CID 63896641

IUPACtert-butyl 3-methyl-2-phenylpentanoate
SMILESCCC(C)C(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H24O2/c1-6-12(2)14(13-10-8-7-9-11-13)15(17)18-16(3,4)5/h7-12,14H,6H2,1-5H3
InChIKeyBMQGXPFVAKRMNB-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.16
Rot. Bonds4

About tert-butyl 3-methyl-2-phenylpentanoate

tert-butyl 3-methyl-2-phenylpentanoate (PubChem CID 63896641) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is tert-butyl 3-methyl-2-phenylpentanoate.

Molecular Properties

Compound Nametert-butyl 3-methyl-2-phenylpentanoate
PubChem CID63896641
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Nametert-butyl 3-methyl-2-phenylpentanoate
SMILESCCC(C)C(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H24O2/c1-6-12(2)14(13-10-8-7-9-11-13)15(17)18-16(3,4)5/h7-12,14H,6H2,1-5H3
InChIKeyBMQGXPFVAKRMNB-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-O-tert-butyl 1-O-methyl 2-amino-3-phenylbutanedioate
CID 78069765
(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid
CID 122198711
tert-butyl carbamate;1-phenylpropan-1-ol
CID 21221796
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
CID 174297435
5-methyl-4-phenylhept-1-yn-3-one
CID 114978498
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
diethyl-methyl-[1-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium
CID 101287014
tert-butyl 2-benzhydryloxypropanoate
CID 19020212
N-(2-hydroxypropyl)-N,3-dimethyl-2-phenylpentanamide
CID 62335322
tert-butyl (2S)-2-amino-3-ethoxy-3-phenylpropanoate
CID 54159083
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7772303

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-2-phenylpentanoate?
The IUPAC name of tert-butyl 3-methyl-2-phenylpentanoate (CID 63896641) is tert-butyl 3-methyl-2-phenylpentanoate.
What is the SMILES notation for tert-butyl 3-methyl-2-phenylpentanoate?
The canonical SMILES for tert-butyl 3-methyl-2-phenylpentanoate is CCC(C)C(C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl 3-methyl-2-phenylpentanoate?
The InChIKey is BMQGXPFVAKRMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-6-12(2)14(13-10-8-7-9-11-13)15(17)18-16(3,4)5/h7-12,14H,6H2,1-5H3.
What are the key properties of tert-butyl 3-methyl-2-phenylpentanoate?
tert-butyl 3-methyl-2-phenylpentanoate has a molecular weight of 248.37 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-2-phenylpentanoate is sourced from PubChem (CID 63896641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).