methyl (2S)-2-(4-tert-butylphenyl)pentanoate

C16H24O2 — CID 93492943

IUPACmethyl (2S)-2-(4-tert-butylphenyl)pentanoate
SMILESCCC[C@H](C(=O)OC)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H24O2/c1-6-7-14(15(17)18-5)12-8-10-13(11-9-12)16(2,3)4/h8-11,14H,6-7H2,1-5H3/t14-/m0/s1
InChIKeyPROQWXLMVMNBCV-AWEZNQCLSA-N
MW248.37 g/mol
LogP4.04
Rot. Bonds4

About methyl (2S)-2-(4-tert-butylphenyl)pentanoate

methyl (2S)-2-(4-tert-butylphenyl)pentanoate (PubChem CID 93492943) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is methyl (2S)-2-(4-tert-butylphenyl)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-tert-butylphenyl)pentanoate
PubChem CID93492943
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Namemethyl (2S)-2-(4-tert-butylphenyl)pentanoate
SMILESCCC[C@H](C(=O)OC)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H24O2/c1-6-7-14(15(17)18-5)12-8-10-13(11-9-12)16(2,3)4/h8-11,14H,6-7H2,1-5H3/t14-/m0/s1
InChIKeyPROQWXLMVMNBCV-AWEZNQCLSA-N
XLogP4.04
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 ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-tert-butylphenyl)pentanamide
CID 10728355
methyl 2-[4-(1,1-difluoroethyl)phenyl]butanoate
CID 116991865
methyl (2S)-2-[4-(4-hydroxybutyl)phenyl]pentanoate
CID 129385029
methyl 2-(3-fluoro-4-methoxyphenyl)pentanoate
CID 112508521
ethyl 2-(4-propan-2-ylphenyl)pentanoate
CID 83042532
ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate
CID 94376486
methyl 2-phenylheptanoate
CID 143443478
methyl 2-(3-ethylphenyl)pentanoate
CID 142878372
tert-butyl 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoate
CID 152566620
methyl 2-[1-(4-tert-butylphenyl)ethylamino]butanoate
CID 115320207
ethyl 2-(4-tert-butylphenyl)-2-fluoroacetate
CID 79367067
methyl 2-(2-amino-5-tert-butylphenyl)hexanoate
CID 106987696

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-tert-butylphenyl)pentanoate?
The IUPAC name of methyl (2S)-2-(4-tert-butylphenyl)pentanoate (CID 93492943) is methyl (2S)-2-(4-tert-butylphenyl)pentanoate.
What is the SMILES notation for methyl (2S)-2-(4-tert-butylphenyl)pentanoate?
The canonical SMILES for methyl (2S)-2-(4-tert-butylphenyl)pentanoate is CCC[C@H](C(=O)OC)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl (2S)-2-(4-tert-butylphenyl)pentanoate?
The InChIKey is PROQWXLMVMNBCV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24O2/c1-6-7-14(15(17)18-5)12-8-10-13(11-9-12)16(2,3)4/h8-11,14H,6-7H2,1-5H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-(4-tert-butylphenyl)pentanoate?
methyl (2S)-2-(4-tert-butylphenyl)pentanoate has a molecular weight of 248.37 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-tert-butylphenyl)pentanoate is sourced from PubChem (CID 93492943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).