2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(16-methylheptadecanoic acid);propane-1,2,3-triol

C63H130O12 — CID 160913136

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(16-methylheptadecanoic acid);propane-1,2,3-triol
SMILESCC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCCC(=O)O.CCC(CO)(CO)CO.OCC(O)CO
InChIInChI=1S/3C18H36O2.C6H14O3.C3H8O3/c3*1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;1-2-6(3-7,4-8)5-9;4-1-3(6)2-5/h3*17H,3-16H2,1-2H3,(H,19,20);7-9H,2-5H2,1H3;3-6H,1-2H2
InChIKeySRBBWOXRYIVIRB-UHFFFAOYSA-N
MW1079.72 g/mol
LogP16.26
Rot. Bonds51

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(16-methylheptadecanoic acid);propane-1,2,3-triol

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(16-methylheptadecanoic acid);propane-1,2,3-triol (PubChem CID 160913136) has the molecular formula C63H130O12 and a molecular weight of 1079.72 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(16-methylheptadecanoic acid);propane-1,2,3-triol.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(16-methylheptadecanoic acid);propane-1,2,3-triol
PubChem CID160913136
Molecular FormulaC63H130O12
Molecular Weight1079.72 g/mol
Exact Mass1078.96
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(16-methylheptadecanoic acid);propane-1,2,3-triol
SMILESCC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCCC(=O)O.CCC(CO)(CO)CO.OCC(O)CO
InChIInChI=1S/3C18H36O2.C6H14O3.C3H8O3/c3*1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;1-2-6(3-7,4-8)5-9;4-1-3(6)2-5/h3*17H,3-16H2,1-2H3,(H,19,20);7-9H,2-5H2,1H3;3-6H,1-2H2
InChIKeySRBBWOXRYIVIRB-UHFFFAOYSA-N
XLogP16.26
TPSA233.28 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds51
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.72
LogP ≤ 516.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

bis(2,2-bis(hydroxymethyl)propane-1,3-diol);16-methylheptadecanoic acid
CID 88729914
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(6-methylheptanoic acid)
CID 173062766
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanedioic acid
CID 158561574
16-methylheptadecanoic acid
CID 87200881
docosanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanedioic acid
CID 159164096
tetrakis(dodecanoic acid);bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)
CID 162110945
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanoic acid
CID 18692882
azane;16-methylheptadecanoic acid
CID 161380406
8-methylnonanoic acid;zinc
CID 175431403
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
decanedioic acid;hexakis(propane-1,2,3-triol)
CID 157296752

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(16-methylheptadecanoic acid);propane-1,2,3-triol?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(16-methylheptadecanoic acid);propane-1,2,3-triol (CID 160913136) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(16-methylheptadecanoic acid);propane-1,2,3-triol.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(16-methylheptadecanoic acid);propane-1,2,3-triol?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(16-methylheptadecanoic acid);propane-1,2,3-triol is CC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCCC(=O)O.CCC(CO)(CO)CO.OCC(O)CO.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(16-methylheptadecanoic acid);propane-1,2,3-triol?
The InChIKey is SRBBWOXRYIVIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H36O2.C6H14O3.C3H8O3/c3*1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;1-2-6(3-7,4-8)5-9;4-1-3(6)2-5/h3*17H,3-16H2,1-2H3,(H,19,20);7-9H,2-5H2,1H3;3-6H,1-2H2.
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(16-methylheptadecanoic acid);propane-1,2,3-triol?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(16-methylheptadecanoic acid);propane-1,2,3-triol has a molecular weight of 1079.72 g/mol, XLogP of 16.26, 51 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(16-methylheptadecanoic acid);propane-1,2,3-triol is sourced from PubChem (CID 160913136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).