octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C35H62O3 — CID 16386

IUPACoctadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C35H62O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-38-32(36)25-24-29-27-30(34(2,3)4)33(37)31(28-29)35(5,6)7/h27-28,37H,8-26H2,1-7H3
InChIKeySSDSCDGVMJFTEQ-UHFFFAOYSA-N
MW530.88 g/mol
LogP10.72
Rot. Bonds20

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

octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 16386) has the molecular formula C35H62O3 and a molecular weight of 530.88 g/mol. Its IUPAC name is octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameoctadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID16386
Molecular FormulaC35H62O3
Molecular Weight530.88 g/mol
Exact Mass530.47
IUPAC Nameoctadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C35H62O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-38-32(36)25-24-29-27-30(34(2,3)4)33(37)31(28-29)35(5,6)7/h27-28,37H,8-26H2,1-7H3
InChIKeySSDSCDGVMJFTEQ-UHFFFAOYSA-N
XLogP10.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.88
LogP ≤ 510.72
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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Frequently Asked Questions

What is the IUPAC name of octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 16386) is octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is SSDSCDGVMJFTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-38-32(36)25-24-29-27-30(34(2,3)4)33(37)31(28-29)35(5,6)7/h27-28,37H,8-26H2,1-7H3.
What are the key properties of octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 530.88 g/mol, XLogP of 10.72, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 16386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).