octadecanoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol

C36H74O14 — CID 170852897

IUPACoctadecanoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol
SMILESCCCCCCCCCCCCCCCCCC(=O)O.OCCOCC(OCCO)C(OCCO)C(OCCO)C(COCCO)OCCO
InChIInChI=1S/C18H38O12.C18H36O2/c19-1-7-25-13-15(27-9-3-21)17(29-11-5-23)18(30-12-6-24)16(28-10-4-22)14-26-8-2-20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h15-24H,1-14H2;2-17H2,1H3,(H,19,20)
InChIKeyFRMJCAQKQBXHRU-UHFFFAOYSA-N
MW730.97 g/mol
LogP2.85
Rot. Bonds39

About octadecanoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol

octadecanoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol (PubChem CID 170852897) has the molecular formula C36H74O14 and a molecular weight of 730.97 g/mol. Its IUPAC name is octadecanoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol.

Molecular Properties

Compound Nameoctadecanoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol
PubChem CID170852897
Molecular FormulaC36H74O14
Molecular Weight730.97 g/mol
Exact Mass730.51
IUPAC Nameoctadecanoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol
SMILESCCCCCCCCCCCCCCCCCC(=O)O.OCCOCC(OCCO)C(OCCO)C(OCCO)C(COCCO)OCCO
InChIInChI=1S/C18H38O12.C18H36O2/c19-1-7-25-13-15(27-9-3-21)17(29-11-5-23)18(30-12-6-24)16(28-10-4-22)14-26-8-2-20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h15-24H,1-14H2;2-17H2,1H3,(H,19,20)
InChIKeyFRMJCAQKQBXHRU-UHFFFAOYSA-N
XLogP2.85
TPSA214.06 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.97
LogP ≤ 52.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze octadecanoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol with MolForge

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Related Compounds

heptanoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 87510106
bis(hexanoic acid);2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 87064442
dodecanoic acid;2-(2-hydroxyethoxy)ethanol;sulfuric acid
CID 88843146
dodecanedioic acid;1-(2-ethoxyethoxy)-2-(2-hydroxyethoxy)ethanol
CID 163973493
decanoic acid;3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 154733684
acetic acid;2-(2-hydroxyethoxy)ethanol;octadec-9-enoic acid
CID 173013662
15-pentoxypentadecanoic acid
CID 89280169
3-ethoxypropan-1-ol;octadecanoic acid
CID 174469780
heptanoic acid;bis(octadecan-1-ol);octanoic acid
CID 175488622
butanedioic acid;decanoic acid;ethane-1,2-diol
CID 174941977
18-hydroxyoctadecanoic acid;octadecanoic acid
CID 87989364
dodecane-1,12-diol;dodecanoic acid
CID 87364102

Frequently Asked Questions

What is the IUPAC name of octadecanoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol?
The IUPAC name of octadecanoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol (CID 170852897) is octadecanoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol.
What is the SMILES notation for octadecanoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol?
The canonical SMILES for octadecanoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol is CCCCCCCCCCCCCCCCCC(=O)O.OCCOCC(OCCO)C(OCCO)C(OCCO)C(COCCO)OCCO.
What is the InChIKey of octadecanoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol?
The InChIKey is FRMJCAQKQBXHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O12.C18H36O2/c19-1-7-25-13-15(27-9-3-21)17(29-11-5-23)18(30-12-6-24)16(28-10-4-22)14-26-8-2-20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h15-24H,1-14H2;2-17H2,1H3,(H,19,20).
What are the key properties of octadecanoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol?
octadecanoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol has a molecular weight of 730.97 g/mol, XLogP of 2.85, 39 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol is sourced from PubChem (CID 170852897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).