octyl 3,5-ditert-butyl-2,4-dihydroxybenzoate

C23H38O4 — CID 175327364

IUPACoctyl 3,5-ditert-butyl-2,4-dihydroxybenzoate
SMILESCCCCCCCCOC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1O
InChIInChI=1S/C23H38O4/c1-8-9-10-11-12-13-14-27-21(26)16-15-17(22(2,3)4)20(25)18(19(16)24)23(5,6)7/h15,24-25H,8-14H2,1-7H3
InChIKeyWKJPJACVOJHCMZ-UHFFFAOYSA-N
MW378.55 g/mol
LogP6.21
Rot. Bonds8

About octyl 3,5-ditert-butyl-2,4-dihydroxybenzoate

octyl 3,5-ditert-butyl-2,4-dihydroxybenzoate (PubChem CID 175327364) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is octyl 3,5-ditert-butyl-2,4-dihydroxybenzoate.

Molecular Properties

Compound Nameoctyl 3,5-ditert-butyl-2,4-dihydroxybenzoate
PubChem CID175327364
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Nameoctyl 3,5-ditert-butyl-2,4-dihydroxybenzoate
SMILESCCCCCCCCOC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1O
InChIInChI=1S/C23H38O4/c1-8-9-10-11-12-13-14-27-21(26)16-15-17(22(2,3)4)20(25)18(19(16)24)23(5,6)7/h15,24-25H,8-14H2,1-7H3
InChIKeyWKJPJACVOJHCMZ-UHFFFAOYSA-N
XLogP6.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 175569279
hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate
CID 20789149
2-octylsulfanylethyl 3,5-ditert-butyl-2-hydroxybenzoate
CID 54464585
6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 15333522
heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87087566
hexadecyl 2,4,5-trihydroxybenzoate
CID 139941795
hexadecyl 2-(6-hexadecoxycarbonyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoate
CID 10898067
octadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate
CID 88663662
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
heptyl 3,5-ditert-butyl-4-nitrosobenzoate
CID 166942407
2,6-ditert-butyl-4-decoxyphenol
CID 18417198
hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate
CID 174248124

Frequently Asked Questions

What is the IUPAC name of octyl 3,5-ditert-butyl-2,4-dihydroxybenzoate?
The IUPAC name of octyl 3,5-ditert-butyl-2,4-dihydroxybenzoate (CID 175327364) is octyl 3,5-ditert-butyl-2,4-dihydroxybenzoate.
What is the SMILES notation for octyl 3,5-ditert-butyl-2,4-dihydroxybenzoate?
The canonical SMILES for octyl 3,5-ditert-butyl-2,4-dihydroxybenzoate is CCCCCCCCOC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1O.
What is the InChIKey of octyl 3,5-ditert-butyl-2,4-dihydroxybenzoate?
The InChIKey is WKJPJACVOJHCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4/c1-8-9-10-11-12-13-14-27-21(26)16-15-17(22(2,3)4)20(25)18(19(16)24)23(5,6)7/h15,24-25H,8-14H2,1-7H3.
What are the key properties of octyl 3,5-ditert-butyl-2,4-dihydroxybenzoate?
octyl 3,5-ditert-butyl-2,4-dihydroxybenzoate has a molecular weight of 378.55 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3,5-ditert-butyl-2,4-dihydroxybenzoate is sourced from PubChem (CID 175327364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).