ethane-1,2-diol;ethene;octadecanoic acid

C22H46O4 — CID 157089161

IUPACethane-1,2-diol;ethene;octadecanoic acid
SMILESC=C.CCCCCCCCCCCCCCCCCC(=O)O.OCCO
InChIInChI=1S/C18H36O2.C2H6O2.C2H4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4;1-2/h2-17H2,1H3,(H,19,20);3-4H,1-2H2;1-2H2
InChIKeyAELLNHYTWGGLDC-UHFFFAOYSA-N
MW374.61 g/mol
LogP6.11
Rot. Bonds17

About ethane-1,2-diol;ethene;octadecanoic acid

ethane-1,2-diol;ethene;octadecanoic acid (PubChem CID 157089161) has the molecular formula C22H46O4 and a molecular weight of 374.61 g/mol. Its IUPAC name is ethane-1,2-diol;ethene;octadecanoic acid.

Molecular Properties

Compound Nameethane-1,2-diol;ethene;octadecanoic acid
PubChem CID157089161
Molecular FormulaC22H46O4
Molecular Weight374.61 g/mol
Exact Mass374.34
IUPAC Nameethane-1,2-diol;ethene;octadecanoic acid
SMILESC=C.CCCCCCCCCCCCCCCCCC(=O)O.OCCO
InChIInChI=1S/C18H36O2.C2H6O2.C2H4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4;1-2/h2-17H2,1H3,(H,19,20);3-4H,1-2H2;1-2H2
InChIKeyAELLNHYTWGGLDC-UHFFFAOYSA-N
XLogP6.11
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butanedioic acid;decanoic acid;ethane-1,2-diol
CID 174941977
ethene;pentadecanoic acid
CID 158692309
ethene;bis(octadecanoic acid)
CID 158437449
ethene;bis(hexadecanoic acid)
CID 159407360
sodium;ethane-1,2-diol;octadecanoic acid;chloride
CID 158559580
docosanoic acid;ethene;hydrate
CID 172812144
18-hydroxyoctadecanoic acid;octadecanoic acid
CID 87989364
dodecanoic acid;hexadecan-1-ol;octadecane
CID 175592035
heptanoic acid;bis(octadecan-1-ol);octanoic acid
CID 175488622
dodecane-1,12-diol;dodecanoic acid
CID 87364102
docosanoic acid;tetradecane
CID 157248197
bis(decanoic acid);bis(octanoic acid)
CID 160578094

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;ethene;octadecanoic acid?
The IUPAC name of ethane-1,2-diol;ethene;octadecanoic acid (CID 157089161) is ethane-1,2-diol;ethene;octadecanoic acid.
What is the SMILES notation for ethane-1,2-diol;ethene;octadecanoic acid?
The canonical SMILES for ethane-1,2-diol;ethene;octadecanoic acid is C=C.CCCCCCCCCCCCCCCCCC(=O)O.OCCO.
What is the InChIKey of ethane-1,2-diol;ethene;octadecanoic acid?
The InChIKey is AELLNHYTWGGLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C2H6O2.C2H4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4;1-2/h2-17H2,1H3,(H,19,20);3-4H,1-2H2;1-2H2.
What are the key properties of ethane-1,2-diol;ethene;octadecanoic acid?
ethane-1,2-diol;ethene;octadecanoic acid has a molecular weight of 374.61 g/mol, XLogP of 6.11, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;ethene;octadecanoic acid is sourced from PubChem (CID 157089161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).