2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid);pentadecanethioic S-acid

C59H96O14S — CID 173394022

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid);pentadecanethioic S-acid
SMILESCC(C)(C)c1cc(CCC(=O)O)ccc1O.CC(C)(C)c1cc(CCC(=O)O)ccc1O.CC(C)(C)c1cc(CCC(=O)O)ccc1O.CCCCCCCCCCCCCCC(=O)S.OCC(CO)(CO)CO
InChIInChI=1S/C15H30OS.3C13H18O3.C5H12O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17;3*1-13(2,3)10-8-9(4-6-11(10)14)5-7-12(15)16;6-1-5(2-7,3-8)4-9/h2-14H2,1H3,(H,16,17);3*4,6,8,14H,5,7H2,1-3H3,(H,15,16);6-9H,1-4H2
InChIKeyNIKWLFOYJCNEGU-UHFFFAOYSA-N
MW1061.47 g/mol
LogP11.60
Rot. Bonds26

About 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid);pentadecanethioic S-acid

2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid);pentadecanethioic S-acid (PubChem CID 173394022) has the molecular formula C59H96O14S and a molecular weight of 1061.47 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid);pentadecanethioic S-acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid);pentadecanethioic S-acid
PubChem CID173394022
Molecular FormulaC59H96O14S
Molecular Weight1061.47 g/mol
Exact Mass1060.65
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid);pentadecanethioic S-acid
SMILESCC(C)(C)c1cc(CCC(=O)O)ccc1O.CC(C)(C)c1cc(CCC(=O)O)ccc1O.CC(C)(C)c1cc(CCC(=O)O)ccc1O.CCCCCCCCCCCCCCC(=O)S.OCC(CO)(CO)CO
InChIInChI=1S/C15H30OS.3C13H18O3.C5H12O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17;3*1-13(2,3)10-8-9(4-6-11(10)14)5-7-12(15)16;6-1-5(2-7,3-8)4-9/h2-14H2,1H3,(H,16,17);3*4,6,8,14H,5,7H2,1-3H3,(H,15,16);6-9H,1-4H2
InChIKeyNIKWLFOYJCNEGU-UHFFFAOYSA-N
XLogP11.60
TPSA270.58 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001061.47
LogP ≤ 511.60
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);heptanethioic S-acid
CID 173394057
4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid
CID 19087131
4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid;ethane-1,2-diol
CID 174372134
2-tert-butyl-4-pentylphenol
CID 19933254
octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 19979679
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid)
CID 53442841
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);nonanethioic S-acid
CID 121377184
2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanoic acid);pentadecanethioic S-acid
CID 173394013
2-[(3-tert-butyl-4-hydroxyphenyl)methyl]icosanoic acid
CID 87131617
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)hexadecan-3-one;1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 160770404
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 162134258
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octadecanoic acid;bis(propan-2-ol);titanium
CID 59746986

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid);pentadecanethioic S-acid?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid);pentadecanethioic S-acid (CID 173394022) is 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid);pentadecanethioic S-acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid);pentadecanethioic S-acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid);pentadecanethioic S-acid is CC(C)(C)c1cc(CCC(=O)O)ccc1O.CC(C)(C)c1cc(CCC(=O)O)ccc1O.CC(C)(C)c1cc(CCC(=O)O)ccc1O.CCCCCCCCCCCCCCC(=O)S.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid);pentadecanethioic S-acid?
The InChIKey is NIKWLFOYJCNEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30OS.3C13H18O3.C5H12O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17;3*1-13(2,3)10-8-9(4-6-11(10)14)5-7-12(15)16;6-1-5(2-7,3-8)4-9/h2-14H2,1H3,(H,16,17);3*4,6,8,14H,5,7H2,1-3H3,(H,15,16);6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid);pentadecanethioic S-acid?
2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid);pentadecanethioic S-acid has a molecular weight of 1061.47 g/mol, XLogP of 11.60, 26 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid);pentadecanethioic S-acid is sourced from PubChem (CID 173394022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).