[4-(4-hydroxy-2,5-dimethylphenyl)-2,5-dimethylphenyl] 3-dodecylsulfanylpropanoate

C31H46O3S — CID 129059063

IUPAC[4-(4-hydroxy-2,5-dimethylphenyl)-2,5-dimethylphenyl] 3-dodecylsulfanylpropanoate
SMILESCCCCCCCCCCCCSCCC(=O)Oc1cc(C)c(-c2cc(C)c(O)cc2C)cc1C
InChIInChI=1S/C31H46O3S/c1-6-7-8-9-10-11-12-13-14-15-17-35-18-16-31(33)34-30-22-24(3)28(20-26(30)5)27-19-25(4)29(32)21-23(27)2/h19-22,32H,6-18H2,1-5H3
InChIKeyKKTUZZRZDSYCCU-UHFFFAOYSA-N
MW498.77 g/mol
LogP9.24
Rot. Bonds16

About [4-(4-hydroxy-2,5-dimethylphenyl)-2,5-dimethylphenyl] 3-dodecylsulfanylpropanoate

[4-(4-hydroxy-2,5-dimethylphenyl)-2,5-dimethylphenyl] 3-dodecylsulfanylpropanoate (PubChem CID 129059063) has the molecular formula C31H46O3S and a molecular weight of 498.77 g/mol. Its IUPAC name is [4-(4-hydroxy-2,5-dimethylphenyl)-2,5-dimethylphenyl] 3-dodecylsulfanylpropanoate.

Molecular Properties

Compound Name[4-(4-hydroxy-2,5-dimethylphenyl)-2,5-dimethylphenyl] 3-dodecylsulfanylpropanoate
PubChem CID129059063
Molecular FormulaC31H46O3S
Molecular Weight498.77 g/mol
Exact Mass498.32
IUPAC Name[4-(4-hydroxy-2,5-dimethylphenyl)-2,5-dimethylphenyl] 3-dodecylsulfanylpropanoate
SMILESCCCCCCCCCCCCSCCC(=O)Oc1cc(C)c(-c2cc(C)c(O)cc2C)cc1C
InChIInChI=1S/C31H46O3S/c1-6-7-8-9-10-11-12-13-14-15-17-35-18-16-31(33)34-30-22-24(3)28(20-26(30)5)27-19-25(4)29(32)21-23(27)2/h19-22,32H,6-18H2,1-5H3
InChIKeyKKTUZZRZDSYCCU-UHFFFAOYSA-N
XLogP9.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.77
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(3-octadecylsulfanylpropanoyloxy)phenyl]sulfanyl-5-methylphenyl] 3-octadecylsulfanylpropanoate
CID 118042625
[4-(4-hydroxy-3,5-dimethylphenyl)sulfanyl-2,6-dimethylphenyl] 3-dodecylsulfanylpropanoate
CID 118042629
(2-tert-butyl-5-methyl-4-sulfanylphenyl) 3-tetradecylsulfanylpropanoate
CID 174701215
methyl 3-octadecylsulfanylpropanoate
CID 13036424
(2-tert-butyl-4-hydroxy-5-methylphenyl) pentanoate
CID 175594196
1-(3-octadecylsulfanylpropanoyloxy)ethyl 3-octadecylsulfanylpropanoate
CID 173281371
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118
butyl 3-decylsulfanylpropanoate
CID 170856947
methyl 6-butylsulfanylhexanoate
CID 158863946
methyl 13-butylsulfanyltridecanoate
CID 91736181
(2-hydroxy-5-methylphenyl) octanoate
CID 101290745
3-hexadecylsulfanylpropanoyl chloride
CID 88764265

Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxy-2,5-dimethylphenyl)-2,5-dimethylphenyl] 3-dodecylsulfanylpropanoate?
The IUPAC name of [4-(4-hydroxy-2,5-dimethylphenyl)-2,5-dimethylphenyl] 3-dodecylsulfanylpropanoate (CID 129059063) is [4-(4-hydroxy-2,5-dimethylphenyl)-2,5-dimethylphenyl] 3-dodecylsulfanylpropanoate.
What is the SMILES notation for [4-(4-hydroxy-2,5-dimethylphenyl)-2,5-dimethylphenyl] 3-dodecylsulfanylpropanoate?
The canonical SMILES for [4-(4-hydroxy-2,5-dimethylphenyl)-2,5-dimethylphenyl] 3-dodecylsulfanylpropanoate is CCCCCCCCCCCCSCCC(=O)Oc1cc(C)c(-c2cc(C)c(O)cc2C)cc1C.
What is the InChIKey of [4-(4-hydroxy-2,5-dimethylphenyl)-2,5-dimethylphenyl] 3-dodecylsulfanylpropanoate?
The InChIKey is KKTUZZRZDSYCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O3S/c1-6-7-8-9-10-11-12-13-14-15-17-35-18-16-31(33)34-30-22-24(3)28(20-26(30)5)27-19-25(4)29(32)21-23(27)2/h19-22,32H,6-18H2,1-5H3.
What are the key properties of [4-(4-hydroxy-2,5-dimethylphenyl)-2,5-dimethylphenyl] 3-dodecylsulfanylpropanoate?
[4-(4-hydroxy-2,5-dimethylphenyl)-2,5-dimethylphenyl] 3-dodecylsulfanylpropanoate has a molecular weight of 498.77 g/mol, XLogP of 9.24, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxy-2,5-dimethylphenyl)-2,5-dimethylphenyl] 3-dodecylsulfanylpropanoate is sourced from PubChem (CID 129059063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).