2-methylpentan-3-yl 2-phenylbutanoate

C16H24O2 — CID 91691821

IUPAC2-methylpentan-3-yl 2-phenylbutanoate
SMILESCCC(C(=O)OC(CC)C(C)C)c1ccccc1
InChIInChI=1S/C16H24O2/c1-5-14(13-10-8-7-9-11-13)16(17)18-15(6-2)12(3)4/h7-12,14-15H,5-6H2,1-4H3
InChIKeyHDKNDEMKNGDJSO-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.16
Rot. Bonds6

About 2-methylpentan-3-yl 2-phenylbutanoate

2-methylpentan-3-yl 2-phenylbutanoate (PubChem CID 91691821) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 2-methylpentan-3-yl 2-phenylbutanoate.

Molecular Properties

Compound Name2-methylpentan-3-yl 2-phenylbutanoate
PubChem CID91691821
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name2-methylpentan-3-yl 2-phenylbutanoate
SMILESCCC(C(=O)OC(CC)C(C)C)c1ccccc1
InChIInChI=1S/C16H24O2/c1-5-14(13-10-8-7-9-11-13)16(17)18-15(6-2)12(3)4/h7-12,14-15H,5-6H2,1-4H3
InChIKeyHDKNDEMKNGDJSO-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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

propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
amino 2-phenylbutanoate
CID 21430295
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenylbutanoate
CID 7811330
aminomethyl 2-phenylbutanoate
CID 175260963
ethyl 2-phenylbutanoate;sulfane
CID 174662373
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate
CID 7811318
2-methylbutyl 2-phenylbutanoate
CID 129279414
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate
CID 7810977
ethenyl 2-phenylbutanoate
CID 10932238
carbonochloridoyl 2-phenylbutanoate
CID 88710388
(2R)-2-phenylbutanamide
CID 139147476
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-phenylbutanoate
CID 46619032

Frequently Asked Questions

What is the IUPAC name of 2-methylpentan-3-yl 2-phenylbutanoate?
The IUPAC name of 2-methylpentan-3-yl 2-phenylbutanoate (CID 91691821) is 2-methylpentan-3-yl 2-phenylbutanoate.
What is the SMILES notation for 2-methylpentan-3-yl 2-phenylbutanoate?
The canonical SMILES for 2-methylpentan-3-yl 2-phenylbutanoate is CCC(C(=O)OC(CC)C(C)C)c1ccccc1.
What is the InChIKey of 2-methylpentan-3-yl 2-phenylbutanoate?
The InChIKey is HDKNDEMKNGDJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-5-14(13-10-8-7-9-11-13)16(17)18-15(6-2)12(3)4/h7-12,14-15H,5-6H2,1-4H3.
What are the key properties of 2-methylpentan-3-yl 2-phenylbutanoate?
2-methylpentan-3-yl 2-phenylbutanoate has a molecular weight of 248.37 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentan-3-yl 2-phenylbutanoate is sourced from PubChem (CID 91691821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).