2,6-ditert-butylphenol;octadecyl 3-phenylpropanoate

C41H68O3 — CID 22360656

IUPAC2,6-ditert-butylphenol;octadecyl 3-phenylpropanoate
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1O.CCCCCCCCCCCCCCCCCCOC(=O)CCc1ccccc1
InChIInChI=1S/C27H46O2.C14H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-29-27(28)24-23-26-21-18-17-19-22-26;1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h17-19,21-22H,2-16,20,23-25H2,1H3;7-9,15H,1-6H3
InChIKeyJYQSSWGVAIXHMD-UHFFFAOYSA-N
MW608.99 g/mol
LogP12.41
Rot. Bonds20

About 2,6-ditert-butylphenol;octadecyl 3-phenylpropanoate

2,6-ditert-butylphenol;octadecyl 3-phenylpropanoate (PubChem CID 22360656) has the molecular formula C41H68O3 and a molecular weight of 608.99 g/mol. Its IUPAC name is 2,6-ditert-butylphenol;octadecyl 3-phenylpropanoate.

Molecular Properties

Compound Name2,6-ditert-butylphenol;octadecyl 3-phenylpropanoate
PubChem CID22360656
Molecular FormulaC41H68O3
Molecular Weight608.99 g/mol
Exact Mass608.52
IUPAC Name2,6-ditert-butylphenol;octadecyl 3-phenylpropanoate
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1O.CCCCCCCCCCCCCCCCCCOC(=O)CCc1ccccc1
InChIInChI=1S/C27H46O2.C14H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-29-27(28)24-23-26-21-18-17-19-22-26;1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h17-19,21-22H,2-16,20,23-25H2,1H3;7-9,15H,1-6H3
InChIKeyJYQSSWGVAIXHMD-UHFFFAOYSA-N
XLogP12.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.99
LogP ≤ 512.41
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

octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 158452826
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 22445844
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
octyl 3-(3-tert-butyl-4-hydroxy-5-phenylphenyl)propanoate
CID 140971201
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 19379177
octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 19979679
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
5-phenylpentyl octanoate
CID 102283660
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
decyl 5-phenylpentanoate
CID 91723581

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butylphenol;octadecyl 3-phenylpropanoate?
The IUPAC name of 2,6-ditert-butylphenol;octadecyl 3-phenylpropanoate (CID 22360656) is 2,6-ditert-butylphenol;octadecyl 3-phenylpropanoate.
What is the SMILES notation for 2,6-ditert-butylphenol;octadecyl 3-phenylpropanoate?
The canonical SMILES for 2,6-ditert-butylphenol;octadecyl 3-phenylpropanoate is CC(C)(C)c1cccc(C(C)(C)C)c1O.CCCCCCCCCCCCCCCCCCOC(=O)CCc1ccccc1.
What is the InChIKey of 2,6-ditert-butylphenol;octadecyl 3-phenylpropanoate?
The InChIKey is JYQSSWGVAIXHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O2.C14H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-29-27(28)24-23-26-21-18-17-19-22-26;1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h17-19,21-22H,2-16,20,23-25H2,1H3;7-9,15H,1-6H3.
What are the key properties of 2,6-ditert-butylphenol;octadecyl 3-phenylpropanoate?
2,6-ditert-butylphenol;octadecyl 3-phenylpropanoate has a molecular weight of 608.99 g/mol, XLogP of 12.41, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butylphenol;octadecyl 3-phenylpropanoate is sourced from PubChem (CID 22360656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).