2-(3-tert-butyl-4-hydroxy-5-methylphenyl)octadecyl propanoate

C32H56O3 — CID 175577353

IUPAC2-(3-tert-butyl-4-hydroxy-5-methylphenyl)octadecyl propanoate
SMILESCCCCCCCCCCCCCCCCC(COC(=O)CC)c1cc(C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C32H56O3/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(25-35-30(33)8-2)28-23-26(3)31(34)29(24-28)32(4,5)6/h23-24,27,34H,7-22,25H2,1-6H3
InChIKeyUUPLHFPZYPJTED-UHFFFAOYSA-N
MW488.80 g/mol
LogP9.91
Rot. Bonds19

About 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)octadecyl propanoate

2-(3-tert-butyl-4-hydroxy-5-methylphenyl)octadecyl propanoate (PubChem CID 175577353) has the molecular formula C32H56O3 and a molecular weight of 488.80 g/mol. Its IUPAC name is 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)octadecyl propanoate.

Molecular Properties

Compound Name2-(3-tert-butyl-4-hydroxy-5-methylphenyl)octadecyl propanoate
PubChem CID175577353
Molecular FormulaC32H56O3
Molecular Weight488.80 g/mol
Exact Mass488.42
IUPAC Name2-(3-tert-butyl-4-hydroxy-5-methylphenyl)octadecyl propanoate
SMILESCCCCCCCCCCCCCCCCC(COC(=O)CC)c1cc(C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C32H56O3/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(25-35-30(33)8-2)28-23-26(3)31(34)29(24-28)32(4,5)6/h23-24,27,34H,7-22,25H2,1-6H3
InChIKeyUUPLHFPZYPJTED-UHFFFAOYSA-N
XLogP9.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.80
LogP ≤ 59.91
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

[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-[3-[4-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-5-propanoyloxypentan-2-yl]-2,4,8,10-tetraoxospiro[5.5]undecan-9-yl]-4-methylpentyl] propanoate
CID 91327054
ethyl 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-hydroxyacetate
CID 117420045
phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)henicosanoate
CID 57302097
1-[3,5-bis[1-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]decyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]decyl 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 139646380
3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)tridecanoic acid
CID 118862170
octadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate
CID 88663662
(3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate
CID 91274916
3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)nonadecanoic acid
CID 118862129
3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)hexadecanoic acid
CID 118862147
2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-methylphenyl)butyl]-6-methylphenol
CID 22019961
2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid
CID 21422892
(3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate
CID 175259440

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)octadecyl propanoate?
The IUPAC name of 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)octadecyl propanoate (CID 175577353) is 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)octadecyl propanoate.
What is the SMILES notation for 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)octadecyl propanoate?
The canonical SMILES for 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)octadecyl propanoate is CCCCCCCCCCCCCCCCC(COC(=O)CC)c1cc(C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)octadecyl propanoate?
The InChIKey is UUPLHFPZYPJTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56O3/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(25-35-30(33)8-2)28-23-26(3)31(34)29(24-28)32(4,5)6/h23-24,27,34H,7-22,25H2,1-6H3.
What are the key properties of 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)octadecyl propanoate?
2-(3-tert-butyl-4-hydroxy-5-methylphenyl)octadecyl propanoate has a molecular weight of 488.80 g/mol, XLogP of 9.91, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)octadecyl propanoate is sourced from PubChem (CID 175577353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).