2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-dodecylsulfanylpropanoic acid)

C65H132O12S4 — CID 158698532

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-dodecylsulfanylpropanoic acid)
SMILESCCCCCCCCCCCCSCCC(=O)O.CCCCCCCCCCCCSCCC(=O)O.CCCCCCCCCCCCSCCC(=O)O.CCCCCCCCCCCCSCCC(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/4C15H30O2S.C5H12O4/c4*1-2-3-4-5-6-7-8-9-10-11-13-18-14-12-15(16)17;6-1-5(2-7,3-8)4-9/h4*2-14H2,1H3,(H,16,17);6-9H,1-4H2
InChIKeyIHFZNOGVOSLFRI-UHFFFAOYSA-N
MW1234.03 g/mol
LogP18.40
Rot. Bonds60

About 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-dodecylsulfanylpropanoic acid)

2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-dodecylsulfanylpropanoic acid) (PubChem CID 158698532) has the molecular formula C65H132O12S4 and a molecular weight of 1234.03 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-dodecylsulfanylpropanoic acid).

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-dodecylsulfanylpropanoic acid)
PubChem CID158698532
Molecular FormulaC65H132O12S4
Molecular Weight1234.03 g/mol
Exact Mass1232.86
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-dodecylsulfanylpropanoic acid)
SMILESCCCCCCCCCCCCSCCC(=O)O.CCCCCCCCCCCCSCCC(=O)O.CCCCCCCCCCCCSCCC(=O)O.CCCCCCCCCCCCSCCC(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/4C15H30O2S.C5H12O4/c4*1-2-3-4-5-6-7-8-9-10-11-13-18-14-12-15(16)17;6-1-5(2-7,3-8)4-9/h4*2-14H2,1H3,(H,16,17);6-9H,1-4H2
InChIKeyIHFZNOGVOSLFRI-UHFFFAOYSA-N
XLogP18.40
TPSA230.12 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds60
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001234.03
LogP ≤ 518.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

CID 131881076
CID 131881076
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexanedioic acid);octadecanoic acid
CID 160622558
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexadecanoic acid)
CID 87424714
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(dodecanoic acid)
CID 86746601
6-octadecylsulfanylhexanoic acid
CID 21260175
azane;2,2-bis(hydroxymethyl)propane-1,3-diol;octadecanoic acid
CID 172688556
2,2-bis(hydroxymethyl)propane-1,3-diol;hexanoic acid
CID 87271774
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(hexanoic acid)
CID 173131245
2,2-bis(hydroxymethyl)propane-1,3-diol;hexanedioic acid;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;octadecanoic acid
CID 86747076
3-[3-(dodecylamino)propylsulfanyl]propanoic acid
CID 142462167
4-hexylsulfanyl-2-oxobutanoic acid
CID 129110615

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-dodecylsulfanylpropanoic acid)?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-dodecylsulfanylpropanoic acid) (CID 158698532) is 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-dodecylsulfanylpropanoic acid).
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-dodecylsulfanylpropanoic acid)?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-dodecylsulfanylpropanoic acid) is CCCCCCCCCCCCSCCC(=O)O.CCCCCCCCCCCCSCCC(=O)O.CCCCCCCCCCCCSCCC(=O)O.CCCCCCCCCCCCSCCC(=O)O.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-dodecylsulfanylpropanoic acid)?
The InChIKey is IHFZNOGVOSLFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/4C15H30O2S.C5H12O4/c4*1-2-3-4-5-6-7-8-9-10-11-13-18-14-12-15(16)17;6-1-5(2-7,3-8)4-9/h4*2-14H2,1H3,(H,16,17);6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-dodecylsulfanylpropanoic acid)?
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-dodecylsulfanylpropanoic acid) has a molecular weight of 1234.03 g/mol, XLogP of 18.40, 60 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-dodecylsulfanylpropanoic acid) is sourced from PubChem (CID 158698532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).