2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-13-methyl-2-sulfanyltetradecanoic acid

C30H52O3S — CID 150119787

IUPAC2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-13-methyl-2-sulfanyltetradecanoic acid
SMILESCC(C)CCCCCCCCCCC(S)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C30H52O3S/c1-22(2)17-15-13-11-9-10-12-14-16-18-30(34,27(32)33)21-23-19-24(28(3,4)5)26(31)25(20-23)29(6,7)8/h19-20,22,31,34H,9-18,21H2,1-8H3,(H,32,33)
InChIKeyDYZTYUOMYZONLW-UHFFFAOYSA-N
MW492.81 g/mol
LogP8.84
Rot. Bonds14

About 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-13-methyl-2-sulfanyltetradecanoic acid

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-13-methyl-2-sulfanyltetradecanoic acid (PubChem CID 150119787) has the molecular formula C30H52O3S and a molecular weight of 492.81 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-13-methyl-2-sulfanyltetradecanoic acid.

Molecular Properties

Compound Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-13-methyl-2-sulfanyltetradecanoic acid
PubChem CID150119787
Molecular FormulaC30H52O3S
Molecular Weight492.81 g/mol
Exact Mass492.36
IUPAC Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-13-methyl-2-sulfanyltetradecanoic acid
SMILESCC(C)CCCCCCCCCCC(S)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C30H52O3S/c1-22(2)17-15-13-11-9-10-12-14-16-18-30(34,27(32)33)21-23-19-24(28(3,4)5)26(31)25(20-23)29(6,7)8/h19-20,22,31,34H,9-18,21H2,1-8H3,(H,32,33)
InChIKeyDYZTYUOMYZONLW-UHFFFAOYSA-N
XLogP8.84
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.81
LogP ≤ 58.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

10-methylundecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 54498839
2,6-ditert-butyl-4-(7-methyloctoxymethyl)phenol
CID 139750570
2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-3-(1-sulfanylethoxy)propanoic acid
CID 90169511
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]octadecanoic acid
CID 88782650
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid
CID 87087526
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]docosanoic acid
CID 22402800
bis(2-sulfanyldodecan-2-yl) 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate
CID 87696754
2,6-ditert-butyl-4-(2-ethyl-6-methylheptyl)phenol
CID 91434310
2,6-ditert-butyl-4-(2-methylpropyl)phenol
CID 161371021
2,9-bis[[3-[[3-tert-butyl-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]methyl]-2,9-dimethyldecanedioic acid
CID 175857786
2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid
CID 87131736
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethylbutanethioic S-acid
CID 91194575

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-13-methyl-2-sulfanyltetradecanoic acid?
The IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-13-methyl-2-sulfanyltetradecanoic acid (CID 150119787) is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-13-methyl-2-sulfanyltetradecanoic acid.
What is the SMILES notation for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-13-methyl-2-sulfanyltetradecanoic acid?
The canonical SMILES for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-13-methyl-2-sulfanyltetradecanoic acid is CC(C)CCCCCCCCCCC(S)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O.
What is the InChIKey of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-13-methyl-2-sulfanyltetradecanoic acid?
The InChIKey is DYZTYUOMYZONLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O3S/c1-22(2)17-15-13-11-9-10-12-14-16-18-30(34,27(32)33)21-23-19-24(28(3,4)5)26(31)25(20-23)29(6,7)8/h19-20,22,31,34H,9-18,21H2,1-8H3,(H,32,33).
What are the key properties of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-13-methyl-2-sulfanyltetradecanoic acid?
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-13-methyl-2-sulfanyltetradecanoic acid has a molecular weight of 492.81 g/mol, XLogP of 8.84, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-13-methyl-2-sulfanyltetradecanoic acid is sourced from PubChem (CID 150119787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).