phenyl 2-tert-butylhexanoate

C16H24O2 — CID 67352246

IUPACphenyl 2-tert-butylhexanoate
SMILESCCCCC(C(=O)Oc1ccccc1)C(C)(C)C
InChIInChI=1S/C16H24O2/c1-5-6-12-14(16(2,3)4)15(17)18-13-10-8-7-9-11-13/h7-11,14H,5-6,12H2,1-4H3
InChIKeyZLRDFPQDBPUSHA-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.44
Rot. Bonds5

About phenyl 2-tert-butylhexanoate

phenyl 2-tert-butylhexanoate (PubChem CID 67352246) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is phenyl 2-tert-butylhexanoate.

Molecular Properties

Compound Namephenyl 2-tert-butylhexanoate
PubChem CID67352246
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Namephenyl 2-tert-butylhexanoate
SMILESCCCCC(C(=O)Oc1ccccc1)C(C)(C)C
InChIInChI=1S/C16H24O2/c1-5-6-12-14(16(2,3)4)15(17)18-13-10-8-7-9-11-13/h7-11,14H,5-6,12H2,1-4H3
InChIKeyZLRDFPQDBPUSHA-UHFFFAOYSA-N
XLogP4.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 16-butyl-9-(8-tert-butyl-8-hydroxy-9,9-dimethyldecyl)-2-(3-tert-butyl-3-hydroxy-2,2-dimethyldocosan-4-yl)-11-(10-tert-butyl-10-hydroxy-11,11-dimethyldodecyl)-20-(19-tert-butyl-19-hydroxy-20,20-dimethylhenicosyl)-16-(15-tert-butyl-15-hydroxy-16,16-dimethylheptadecyl)-6-(5-tert-butyl-5-hydroxy-6,6-dimethylheptyl)-15-(14-tert-butyl-14-hydroxy-15,15-dimethylhexadecyl)-5-(4-tert-butyl-4-hydroxy-5,5-dimethylhexyl)-19-(18-tert-butyl-18-hydroxy-19,19-dimethylicosyl)-18-(17-tert-butyl-17-hydroxy-18,18-dimethylnonadecyl)-8-(7-tert-butyl-7-hydroxy-8,8-dimethylnonyl)-17-(16-tert-butyl-16-hydroxy-17,17-dimethyloctadecyl)-7-(6-tert-butyl-6-hydroxy-7,7-dimethyloctyl)-14-(13-tert-butyl-13-hydroxy-14,14-dimethylpentadecyl)-4-(3-tert-butyl-3-hydroxy-4,4-dimethylpentyl)-13-(12-tert-butyl-12-hydroxy-13,13-dimethyltetradecyl)-12-(11-tert-butyl-11-hydroxy-12,12-dimethyltridecyl)-10-(9-tert-butyl-9-hydroxy-10,10-dimethylundecyl)-10-decyl-8-dodecyl-18-ethyl-3-heptadecyl-13-heptyl-4-hexadecyl-14-hexyl-19-methyl-11-nonyl-12-octyl-5-pentadecyl-15-pentyl-17-propyl-6-tetradecyl-7-tridecyl-9-undecylicosanoate
CID 57032757
phenyl 2-ethylhexanoate
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phenyl 2-ethyloctanoate
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2-phenoxycarbonylpentanoic acid
CID 54073131
phenyl 2-hydroxypentanoate
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phenyl 3-hydroxyheptanoate
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Frequently Asked Questions

What is the IUPAC name of phenyl 2-tert-butylhexanoate?
The IUPAC name of phenyl 2-tert-butylhexanoate (CID 67352246) is phenyl 2-tert-butylhexanoate.
What is the SMILES notation for phenyl 2-tert-butylhexanoate?
The canonical SMILES for phenyl 2-tert-butylhexanoate is CCCCC(C(=O)Oc1ccccc1)C(C)(C)C.
What is the InChIKey of phenyl 2-tert-butylhexanoate?
The InChIKey is ZLRDFPQDBPUSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-5-6-12-14(16(2,3)4)15(17)18-13-10-8-7-9-11-13/h7-11,14H,5-6,12H2,1-4H3.
What are the key properties of phenyl 2-tert-butylhexanoate?
phenyl 2-tert-butylhexanoate has a molecular weight of 248.37 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-tert-butylhexanoate is sourced from PubChem (CID 67352246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).