heptyl 2-(3-tert-butyl-4-hydroxyphenyl)butanoate

C21H34O3 — CID 87147637

IUPACheptyl 2-(3-tert-butyl-4-hydroxyphenyl)butanoate
SMILESCCCCCCCOC(=O)C(CC)c1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H34O3/c1-6-8-9-10-11-14-24-20(23)17(7-2)16-12-13-19(22)18(15-16)21(3,4)5/h12-13,15,17,22H,6-11,14H2,1-5H3
InChIKeyHWTUYWYXWQYDBF-UHFFFAOYSA-N
MW334.50 g/mol
LogP5.70
Rot. Bonds9

About heptyl 2-(3-tert-butyl-4-hydroxyphenyl)butanoate

heptyl 2-(3-tert-butyl-4-hydroxyphenyl)butanoate (PubChem CID 87147637) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is heptyl 2-(3-tert-butyl-4-hydroxyphenyl)butanoate.

Molecular Properties

Compound Nameheptyl 2-(3-tert-butyl-4-hydroxyphenyl)butanoate
PubChem CID87147637
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Nameheptyl 2-(3-tert-butyl-4-hydroxyphenyl)butanoate
SMILESCCCCCCCOC(=O)C(CC)c1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H34O3/c1-6-8-9-10-11-14-24-20(23)17(7-2)16-12-13-19(22)18(15-16)21(3,4)5/h12-13,15,17,22H,6-11,14H2,1-5H3
InChIKeyHWTUYWYXWQYDBF-UHFFFAOYSA-N
XLogP5.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.70
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
heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87087566
dodecyl 2-(3-tert-butyl-4-hydroxyphenoxy)acetate
CID 20717503
nonyl 2-phenylbutanoate
CID 91710335
2-tert-butyl-4-tetradecoxyphenol
CID 19014137
hexyl (2R)-2-phenylbutanoate
CID 10729236
ethyl 2-(3,4-dihydroxyphenyl)butanoate
CID 139641530
octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 19979679
octyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate
CID 151797851
2-[4-[2-[4-[2-[2-(3-butyl-4-hydroxyphenyl)butanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-(3-butyl-4-hydroxyphenyl)butanoate
CID 22571193
octadecyl 2-(2,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 87558990

Frequently Asked Questions

What is the IUPAC name of heptyl 2-(3-tert-butyl-4-hydroxyphenyl)butanoate?
The IUPAC name of heptyl 2-(3-tert-butyl-4-hydroxyphenyl)butanoate (CID 87147637) is heptyl 2-(3-tert-butyl-4-hydroxyphenyl)butanoate.
What is the SMILES notation for heptyl 2-(3-tert-butyl-4-hydroxyphenyl)butanoate?
The canonical SMILES for heptyl 2-(3-tert-butyl-4-hydroxyphenyl)butanoate is CCCCCCCOC(=O)C(CC)c1ccc(O)c(C(C)(C)C)c1.
What is the InChIKey of heptyl 2-(3-tert-butyl-4-hydroxyphenyl)butanoate?
The InChIKey is HWTUYWYXWQYDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-6-8-9-10-11-14-24-20(23)17(7-2)16-12-13-19(22)18(15-16)21(3,4)5/h12-13,15,17,22H,6-11,14H2,1-5H3.
What are the key properties of heptyl 2-(3-tert-butyl-4-hydroxyphenyl)butanoate?
heptyl 2-(3-tert-butyl-4-hydroxyphenyl)butanoate has a molecular weight of 334.50 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-(3-tert-butyl-4-hydroxyphenyl)butanoate is sourced from PubChem (CID 87147637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).