heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C24H40O3 — CID 87087566

IUPACheptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCCCCCCCOC(=O)C(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C24H40O3/c1-9-10-11-12-13-14-27-22(26)17(2)18-15-19(23(3,4)5)21(25)20(16-18)24(6,7)8/h15-17,25H,9-14H2,1-8H3
InChIKeyILHWPYYJTFGKOJ-UHFFFAOYSA-N
MW376.58 g/mol
LogP6.60
Rot. Bonds8

About heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 87087566) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameheptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID87087566
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Nameheptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCCCCCCCOC(=O)C(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C24H40O3/c1-9-10-11-12-13-14-27-22(26)17(2)18-15-19(23(3,4)5)21(25)20(16-18)24(6,7)8/h15-17,25H,9-14H2,1-8H3
InChIKeyILHWPYYJTFGKOJ-UHFFFAOYSA-N
XLogP6.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octadecyl 2-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 88541512
octadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate
CID 88663662
dodecyl 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanoate
CID 152708810
pentadecyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 141414093
hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate
CID 174248124
heptyl 2-(3-tert-butyl-4-hydroxyphenyl)butanoate
CID 87147637
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-octadecoxypropanoate
CID 141354914
2,6-ditert-butyl-4-decoxyphenol
CID 18417198
3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 175569279
octyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate
CID 177386829
(3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate
CID 175259440
dioctadecyl 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioate
CID 154273121

Frequently Asked Questions

What is the IUPAC name of heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 87087566) is heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CCCCCCCOC(=O)C(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is ILHWPYYJTFGKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O3/c1-9-10-11-12-13-14-27-22(26)17(2)18-15-19(23(3,4)5)21(25)20(16-18)24(6,7)8/h15-17,25H,9-14H2,1-8H3.
What are the key properties of heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 376.58 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 87087566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).