2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(dodecan-2-yl 3-sulfanylpropanoate)

C65H132O12S4 — CID 173195028

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(dodecan-2-yl 3-sulfanylpropanoate)
SMILESCCCCCCCCCCC(C)OC(=O)CCS.CCCCCCCCCCC(C)OC(=O)CCS.CCCCCCCCCCC(C)OC(=O)CCS.CCCCCCCCCCC(C)OC(=O)CCS.OCC(CO)(CO)CO
InChIInChI=1S/4C15H30O2S.C5H12O4/c4*1-3-4-5-6-7-8-9-10-11-14(2)17-15(16)12-13-18;6-1-5(2-7,3-8)4-9/h4*14,18H,3-13H2,1-2H3;6-9H,1-4H2
InChIKeyWEBFKYBYXLMOIS-UHFFFAOYSA-N
MW1234.03 g/mol
LogP17.02
Rot. Bonds52

About 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(dodecan-2-yl 3-sulfanylpropanoate)

2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(dodecan-2-yl 3-sulfanylpropanoate) (PubChem CID 173195028) 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(dodecan-2-yl 3-sulfanylpropanoate).

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(dodecan-2-yl 3-sulfanylpropanoate)
PubChem CID173195028
Molecular FormulaC65H132O12S4
Molecular Weight1234.03 g/mol
Exact Mass1232.86
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(dodecan-2-yl 3-sulfanylpropanoate)
SMILESCCCCCCCCCCC(C)OC(=O)CCS.CCCCCCCCCCC(C)OC(=O)CCS.CCCCCCCCCCC(C)OC(=O)CCS.CCCCCCCCCCC(C)OC(=O)CCS.OCC(CO)(CO)CO
InChIInChI=1S/4C15H30O2S.C5H12O4/c4*1-3-4-5-6-7-8-9-10-11-14(2)17-15(16)12-13-18;6-1-5(2-7,3-8)4-9/h4*14,18H,3-13H2,1-2H3;6-9H,1-4H2
InChIKeyWEBFKYBYXLMOIS-UHFFFAOYSA-N
XLogP17.02
TPSA186.12 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds52
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001234.03
LogP ≤ 517.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

hexan-2-yl 3-sulfanylpropanoate
CID 139997054
heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
dioctan-2-yl pentanedioate
CID 71404705
nonan-2-yl butanoate
CID 551252
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306
[(2R)-heptan-2-yl] 4-oxononanoate
CID 118050913
CID 165051980
CID 165051980
decan-2-yl tetradecanoate;bis(propane-1,2,3-triol)
CID 174472710

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(dodecan-2-yl 3-sulfanylpropanoate)?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(dodecan-2-yl 3-sulfanylpropanoate) (CID 173195028) is 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(dodecan-2-yl 3-sulfanylpropanoate).
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(dodecan-2-yl 3-sulfanylpropanoate)?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(dodecan-2-yl 3-sulfanylpropanoate) is CCCCCCCCCCC(C)OC(=O)CCS.CCCCCCCCCCC(C)OC(=O)CCS.CCCCCCCCCCC(C)OC(=O)CCS.CCCCCCCCCCC(C)OC(=O)CCS.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(dodecan-2-yl 3-sulfanylpropanoate)?
The InChIKey is WEBFKYBYXLMOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/4C15H30O2S.C5H12O4/c4*1-3-4-5-6-7-8-9-10-11-14(2)17-15(16)12-13-18;6-1-5(2-7,3-8)4-9/h4*14,18H,3-13H2,1-2H3;6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(dodecan-2-yl 3-sulfanylpropanoate)?
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(dodecan-2-yl 3-sulfanylpropanoate) has a molecular weight of 1234.03 g/mol, XLogP of 17.02, 52 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(dodecan-2-yl 3-sulfanylpropanoate) is sourced from PubChem (CID 173195028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).