docosanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanedioic acid

C36H72O9 — CID 159164096

IUPACdocosanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanedioic acid
SMILESCCC(CO)(CO)CO.CCCCCCCCCCCCCCCCCCCCCC(=O)O.O=C(O)CCCCCCC(=O)O
InChIInChI=1S/C22H44O2.C8H14O4.C6H14O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;9-7(10)5-3-1-2-4-6-8(11)12;1-2-6(3-7,4-8)5-9/h2-21H2,1H3,(H,23,24);1-6H2,(H,9,10)(H,11,12);7-9H,2-5H2,1H3
InChIKeyKKVXEQSQXSCMEG-UHFFFAOYSA-N
MW648.96 g/mol
LogP8.75
Rot. Bonds31

About docosanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanedioic acid

docosanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanedioic acid (PubChem CID 159164096) has the molecular formula C36H72O9 and a molecular weight of 648.96 g/mol. Its IUPAC name is docosanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanedioic acid.

Molecular Properties

Compound Namedocosanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanedioic acid
PubChem CID159164096
Molecular FormulaC36H72O9
Molecular Weight648.96 g/mol
Exact Mass648.52
IUPAC Namedocosanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanedioic acid
SMILESCCC(CO)(CO)CO.CCCCCCCCCCCCCCCCCCCCCC(=O)O.O=C(O)CCCCCCC(=O)O
InChIInChI=1S/C22H44O2.C8H14O4.C6H14O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;9-7(10)5-3-1-2-4-6-8(11)12;1-2-6(3-7,4-8)5-9/h2-21H2,1H3,(H,23,24);1-6H2,(H,9,10)(H,11,12);7-9H,2-5H2,1H3
InChIKeyKKVXEQSQXSCMEG-UHFFFAOYSA-N
XLogP8.75
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.96
LogP ≤ 58.75
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

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
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;heptanoic acid;pentanoic acid
CID 87402381
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanedioic acid
CID 158561574
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
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexanedioic acid);octadecanoic acid
CID 160622558
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
boric acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanoic acid;(Z)-octadec-9-enoic acid
CID 91666612
dizinc bis(octadecanoic acid)
CID 175692946

Frequently Asked Questions

What is the IUPAC name of docosanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanedioic acid?
The IUPAC name of docosanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanedioic acid (CID 159164096) is docosanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanedioic acid.
What is the SMILES notation for docosanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanedioic acid?
The canonical SMILES for docosanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanedioic acid is CCC(CO)(CO)CO.CCCCCCCCCCCCCCCCCCCCCC(=O)O.O=C(O)CCCCCCC(=O)O.
What is the InChIKey of docosanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanedioic acid?
The InChIKey is KKVXEQSQXSCMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2.C8H14O4.C6H14O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;9-7(10)5-3-1-2-4-6-8(11)12;1-2-6(3-7,4-8)5-9/h2-21H2,1H3,(H,23,24);1-6H2,(H,9,10)(H,11,12);7-9H,2-5H2,1H3.
What are the key properties of docosanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanedioic acid?
docosanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanedioic acid has a molecular weight of 648.96 g/mol, XLogP of 8.75, 31 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for docosanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanedioic acid is sourced from PubChem (CID 159164096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).