acetic acid;2-(2-hydroxyethoxy)ethanol;octadec-9-enoic acid

C24H48O7 — CID 173013662

IUPACacetic acid;2-(2-hydroxyethoxy)ethanol;octadec-9-enoic acid
SMILESCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.OCCOCCO
InChIInChI=1S/C18H34O2.C4H10O3.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-1-3-7-4-2-6;1-2(3)4/h9-10H,2-8,11-17H2,1H3,(H,19,20);5-6H,1-4H2;1H3,(H,3,4)
InChIKeyWXISCFBOVBLSKT-UHFFFAOYSA-N
MW448.64 g/mol
LogP5.19
Rot. Bonds19

About acetic acid;2-(2-hydroxyethoxy)ethanol;octadec-9-enoic acid

acetic acid;2-(2-hydroxyethoxy)ethanol;octadec-9-enoic acid (PubChem CID 173013662) has the molecular formula C24H48O7 and a molecular weight of 448.64 g/mol. Its IUPAC name is acetic acid;2-(2-hydroxyethoxy)ethanol;octadec-9-enoic acid.

Molecular Properties

Compound Nameacetic acid;2-(2-hydroxyethoxy)ethanol;octadec-9-enoic acid
PubChem CID173013662
Molecular FormulaC24H48O7
Molecular Weight448.64 g/mol
Exact Mass448.34
IUPAC Nameacetic acid;2-(2-hydroxyethoxy)ethanol;octadec-9-enoic acid
SMILESCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.OCCOCCO
InChIInChI=1S/C18H34O2.C4H10O3.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-1-3-7-4-2-6;1-2(3)4/h9-10H,2-8,11-17H2,1H3,(H,19,20);5-6H,1-4H2;1H3,(H,3,4)
InChIKeyWXISCFBOVBLSKT-UHFFFAOYSA-N
XLogP5.19
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

acetic acid;2-[2-[2-[2-(2-octadec-9-enoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 71341370
2-(2-ethoxyethoxy)ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid
CID 175146273
bis(ethane-1,2-diol);(Z)-octadec-9-enoic acid
CID 87653500
heptanoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 87510106
acetic acid;butanoic acid;octadec-9-enoic acid
CID 173140619
(Z)-docos-13-en-1-ol;tetradecanoic acid
CID 175083189
butane-1,4-diol;octadec-9-enoic acid
CID 57346584
(Z)-docos-13-en-1-ol;octadecanoic acid
CID 174497002
docosanoic acid;(Z)-docos-13-en-1-ol
CID 174511877
butan-1-ol;tris((Z)-octadec-9-enoic acid)
CID 175775757
hexadecanoic acid;(Z)-octadec-9-en-1-ol
CID 174574592
bis(hexanoic acid);2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 87064442

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(2-hydroxyethoxy)ethanol;octadec-9-enoic acid?
The IUPAC name of acetic acid;2-(2-hydroxyethoxy)ethanol;octadec-9-enoic acid (CID 173013662) is acetic acid;2-(2-hydroxyethoxy)ethanol;octadec-9-enoic acid.
What is the SMILES notation for acetic acid;2-(2-hydroxyethoxy)ethanol;octadec-9-enoic acid?
The canonical SMILES for acetic acid;2-(2-hydroxyethoxy)ethanol;octadec-9-enoic acid is CC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.OCCOCCO.
What is the InChIKey of acetic acid;2-(2-hydroxyethoxy)ethanol;octadec-9-enoic acid?
The InChIKey is WXISCFBOVBLSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2.C4H10O3.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-1-3-7-4-2-6;1-2(3)4/h9-10H,2-8,11-17H2,1H3,(H,19,20);5-6H,1-4H2;1H3,(H,3,4).
What are the key properties of acetic acid;2-(2-hydroxyethoxy)ethanol;octadec-9-enoic acid?
acetic acid;2-(2-hydroxyethoxy)ethanol;octadec-9-enoic acid has a molecular weight of 448.64 g/mol, XLogP of 5.19, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(2-hydroxyethoxy)ethanol;octadec-9-enoic acid is sourced from PubChem (CID 173013662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).