tetrakis(2,2-dimethylpropane-1,1-diol);bis(3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid);nonadecanethioic S-acid

C49H106O17S — CID 173452305

IUPACtetrakis(2,2-dimethylpropane-1,1-diol);bis(3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid);nonadecanethioic S-acid
SMILESCC(C)(C)C(O)O.CC(C)(C)C(O)O.CC(C)(C)C(O)O.CC(C)(C)C(O)O.CC(CO)(CO)C(=O)O.CC(CO)(CO)C(=O)O.CCCCCCCCCCCCCCCCCCC(=O)S
InChIInChI=1S/C19H38OS.2C5H10O4.4C5H12O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21;2*1-5(2-6,3-7)4(8)9;4*1-5(2,3)4(6)7/h2-18H2,1H3,(H,20,21);2*6-7H,2-3H2,1H3,(H,8,9);4*4,6-7H,1-3H3
InChIKeyLCYCFQGAJPUBKV-UHFFFAOYSA-N
MW999.44 g/mol
LogP6.59
Rot. Bonds23

About tetrakis(2,2-dimethylpropane-1,1-diol);bis(3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid);nonadecanethioic S-acid

tetrakis(2,2-dimethylpropane-1,1-diol);bis(3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid);nonadecanethioic S-acid (PubChem CID 173452305) has the molecular formula C49H106O17S and a molecular weight of 999.44 g/mol. Its IUPAC name is tetrakis(2,2-dimethylpropane-1,1-diol);bis(3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid);nonadecanethioic S-acid.

Molecular Properties

Compound Nametetrakis(2,2-dimethylpropane-1,1-diol);bis(3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid);nonadecanethioic S-acid
PubChem CID173452305
Molecular FormulaC49H106O17S
Molecular Weight999.44 g/mol
Exact Mass998.72
IUPAC Nametetrakis(2,2-dimethylpropane-1,1-diol);bis(3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid);nonadecanethioic S-acid
SMILESCC(C)(C)C(O)O.CC(C)(C)C(O)O.CC(C)(C)C(O)O.CC(C)(C)C(O)O.CC(CO)(CO)C(=O)O.CC(CO)(CO)C(=O)O.CCCCCCCCCCCCCCCCCCC(=O)S
InChIInChI=1S/C19H38OS.2C5H10O4.4C5H12O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21;2*1-5(2-6,3-7)4(8)9;4*1-5(2,3)4(6)7/h2-18H2,1H3,(H,20,21);2*6-7H,2-3H2,1H3,(H,8,9);4*4,6-7H,1-3H3
InChIKeyLCYCFQGAJPUBKV-UHFFFAOYSA-N
XLogP6.59
TPSA334.43 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500999.44
LogP ≤ 56.59
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis(2,2-bis(hydroxymethyl)propane-1,3-diol);nonanethioic S-acid
CID 121377184
2,2-bis(hydroxymethyl)propane-1,3-diol;hexanedioic acid;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;octadecanoic acid
CID 86747076
methane;pentadecanethioic S-acid
CID 174749462
3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;bis(octadeca-9,12-dienoic acid)
CID 158450514
2,2-di(octadecanoyl)-4-oxohenicosanethioic S-acid;propane-1,2,3-triol
CID 175093605
3-hydroxy-2,2-dimethylundecan-4-one
CID 103456168
cobalt;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid
CID 174867740
2-hexyl-2-methyldodecanedioic acid
CID 90370691
2-decyl-2-methyltetradecanoic acid
CID 611890
2-hexyl-2-methyldecanoic acid
CID 86051716
2-decyl-2-methylicosanoic acid
CID 174997379
dodecakis(octanoic acid);decakis(propane-1,2,3-triol)
CID 173131285

Frequently Asked Questions

What is the IUPAC name of tetrakis(2,2-dimethylpropane-1,1-diol);bis(3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid);nonadecanethioic S-acid?
The IUPAC name of tetrakis(2,2-dimethylpropane-1,1-diol);bis(3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid);nonadecanethioic S-acid (CID 173452305) is tetrakis(2,2-dimethylpropane-1,1-diol);bis(3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid);nonadecanethioic S-acid.
What is the SMILES notation for tetrakis(2,2-dimethylpropane-1,1-diol);bis(3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid);nonadecanethioic S-acid?
The canonical SMILES for tetrakis(2,2-dimethylpropane-1,1-diol);bis(3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid);nonadecanethioic S-acid is CC(C)(C)C(O)O.CC(C)(C)C(O)O.CC(C)(C)C(O)O.CC(C)(C)C(O)O.CC(CO)(CO)C(=O)O.CC(CO)(CO)C(=O)O.CCCCCCCCCCCCCCCCCCC(=O)S.
What is the InChIKey of tetrakis(2,2-dimethylpropane-1,1-diol);bis(3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid);nonadecanethioic S-acid?
The InChIKey is LCYCFQGAJPUBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38OS.2C5H10O4.4C5H12O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21;2*1-5(2-6,3-7)4(8)9;4*1-5(2,3)4(6)7/h2-18H2,1H3,(H,20,21);2*6-7H,2-3H2,1H3,(H,8,9);4*4,6-7H,1-3H3.
What are the key properties of tetrakis(2,2-dimethylpropane-1,1-diol);bis(3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid);nonadecanethioic S-acid?
tetrakis(2,2-dimethylpropane-1,1-diol);bis(3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid);nonadecanethioic S-acid has a molecular weight of 999.44 g/mol, XLogP of 6.59, 23 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,2-dimethylpropane-1,1-diol);bis(3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid);nonadecanethioic S-acid is sourced from PubChem (CID 173452305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).