2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-octyltridecanoic acid)

C69H140O9 — CID 159954799

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-octyltridecanoic acid)
SMILESCCC(CO)(CO)CO.CCCCCCCCCCC(CCCCCCCC)CC(=O)O.CCCCCCCCCCC(CCCCCCCC)CC(=O)O.CCCCCCCCCCC(CCCCCCCC)CC(=O)O
InChIInChI=1S/3C21H42O2.C6H14O3/c3*1-3-5-7-9-11-12-14-16-18-20(19-21(22)23)17-15-13-10-8-6-4-2;1-2-6(3-7,4-8)5-9/h3*20H,3-19H2,1-2H3,(H,22,23);7-9H,2-5H2,1H3
InChIKeyOCOQKWPPGCCFGL-UHFFFAOYSA-N
MW1113.87 g/mol
LogP21.44
Rot. Bonds58

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-octyltridecanoic acid)

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-octyltridecanoic acid) (PubChem CID 159954799) has the molecular formula C69H140O9 and a molecular weight of 1113.87 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-octyltridecanoic acid).

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-octyltridecanoic acid)
PubChem CID159954799
Molecular FormulaC69H140O9
Molecular Weight1113.87 g/mol
Exact Mass1113.05
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-octyltridecanoic acid)
SMILESCCC(CO)(CO)CO.CCCCCCCCCCC(CCCCCCCC)CC(=O)O.CCCCCCCCCCC(CCCCCCCC)CC(=O)O.CCCCCCCCCCC(CCCCCCCC)CC(=O)O
InChIInChI=1S/3C21H42O2.C6H14O3/c3*1-3-5-7-9-11-12-14-16-18-20(19-21(22)23)17-15-13-10-8-6-4-2;1-2-6(3-7,4-8)5-9/h3*20H,3-19H2,1-2H3,(H,22,23);7-9H,2-5H2,1H3
InChIKeyOCOQKWPPGCCFGL-UHFFFAOYSA-N
XLogP21.44
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds58
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.87
LogP ≤ 521.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-tetradecyloctadecanoic acid
CID 18954670
3-decylpentadecanoic acid;2,2-dimethylpropane-1,3-diol
CID 87784731
3-(2-hydroxyethyl)nonanoic acid
CID 87790478
(3S)-3-(hydroxymethyl)decanoic acid
CID 88616770
3-heptylpentanedioic acid
CID 14574131
3-ethylhexadecanoic acid
CID 14298660
3-(3-aminopropyl)decanoic acid
CID 21259292
hexane-2,5-diol;3-hexylundecanoic acid
CID 87784320
tetrakis(dodecanoic acid);bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)
CID 162110945
docosanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanedioic acid
CID 159164096
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanoic acid
CID 18692882
3-decylpentadecanoic acid;2-(2-hydroxyethoxy)ethanol
CID 87784441

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-octyltridecanoic acid)?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-octyltridecanoic acid) (CID 159954799) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-octyltridecanoic acid).
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-octyltridecanoic acid)?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-octyltridecanoic acid) is CCC(CO)(CO)CO.CCCCCCCCCCC(CCCCCCCC)CC(=O)O.CCCCCCCCCCC(CCCCCCCC)CC(=O)O.CCCCCCCCCCC(CCCCCCCC)CC(=O)O.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-octyltridecanoic acid)?
The InChIKey is OCOQKWPPGCCFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H42O2.C6H14O3/c3*1-3-5-7-9-11-12-14-16-18-20(19-21(22)23)17-15-13-10-8-6-4-2;1-2-6(3-7,4-8)5-9/h3*20H,3-19H2,1-2H3,(H,22,23);7-9H,2-5H2,1H3.
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-octyltridecanoic acid)?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-octyltridecanoic acid) has a molecular weight of 1113.87 g/mol, XLogP of 21.44, 58 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-octyltridecanoic acid) is sourced from PubChem (CID 159954799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).