3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate

C38H60O6 — CID 175569279

IUPAC3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate
SMILESCC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1O.CCCCCCCCOC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H38O3.C15H22O3/c1-8-9-10-11-12-13-14-26-21(25)17-15-18(22(2,3)4)20(24)19(16-17)23(5,6)7;1-14(2,3)10-7-9(13(17)18)8-11(12(10)16)15(4,5)6/h15-16,24H,8-14H2,1-7H3;7-8,16H,1-6H3,(H,17,18)
InChIKeyWPOUUWBZCIGPNM-UHFFFAOYSA-N
MW612.89 g/mol
LogP10.19
Rot. Bonds9

About 3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate

3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate (PubChem CID 175569279) has the molecular formula C38H60O6 and a molecular weight of 612.89 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate.

Molecular Properties

Compound Name3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate
PubChem CID175569279
Molecular FormulaC38H60O6
Molecular Weight612.89 g/mol
Exact Mass612.44
IUPAC Name3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate
SMILESCC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1O.CCCCCCCCOC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H38O3.C15H22O3/c1-8-9-10-11-12-13-14-26-21(25)17-15-18(22(2,3)4)20(24)19(16-17)23(5,6)7;1-14(2,3)10-7-9(13(17)18)8-11(12(10)16)15(4,5)6/h15-16,24H,8-14H2,1-7H3;7-8,16H,1-6H3,(H,17,18)
InChIKeyWPOUUWBZCIGPNM-UHFFFAOYSA-N
XLogP10.19
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.89
LogP ≤ 510.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 15333522
hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate
CID 20789149
4-bromobutyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 20658701
heptyl 3,5-ditert-butyl-4-nitrosobenzoate
CID 166942407
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
octyl 3,5-ditert-butyl-2,4-dihydroxybenzoate
CID 175327364
3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid
CID 54423476
heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87087566
2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-octadecoxy-3-oxopropanoic acid
CID 54533720
hexadecyl 3,5-dibutyl-4-hydroxybenzoate
CID 70821873

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate?
The IUPAC name of 3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate (CID 175569279) is 3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate.
What is the SMILES notation for 3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate?
The canonical SMILES for 3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate is CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1O.CCCCCCCCOC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate?
The InChIKey is WPOUUWBZCIGPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3.C15H22O3/c1-8-9-10-11-12-13-14-26-21(25)17-15-18(22(2,3)4)20(24)19(16-17)23(5,6)7;1-14(2,3)10-7-9(13(17)18)8-11(12(10)16)15(4,5)6/h15-16,24H,8-14H2,1-7H3;7-8,16H,1-6H3,(H,17,18).
What are the key properties of 3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate?
3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate has a molecular weight of 612.89 g/mol, XLogP of 10.19, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate is sourced from PubChem (CID 175569279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).