but-1-ene-1,4-diol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;propane-1,2-diol;propane-1,2,3-triol

C18H42O12 — CID 161043101

IUPACbut-1-ene-1,4-diol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;propane-1,2-diol;propane-1,2,3-triol
SMILESCC(O)CO.OC=CCCO.OCC(O)CO.OCCOCCOCCOCCO
InChIInChI=1S/C8H18O5.C4H8O2.C3H8O3.C3H8O2/c9-1-3-11-5-7-13-8-6-12-4-2-10;5-3-1-2-4-6;4-1-3(6)2-5;1-3(5)2-4/h9-10H,1-8H2;1,3,5-6H,2,4H2;3-6H,1-2H2;3-5H,2H2,1H3
InChIKeyUBDDYZAQLMCRCM-UHFFFAOYSA-N
MW450.52 g/mol
LogP-2.85
Rot. Bonds15

About but-1-ene-1,4-diol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;propane-1,2-diol;propane-1,2,3-triol

but-1-ene-1,4-diol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;propane-1,2-diol;propane-1,2,3-triol (PubChem CID 161043101) has the molecular formula C18H42O12 and a molecular weight of 450.52 g/mol. Its IUPAC name is but-1-ene-1,4-diol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;propane-1,2-diol;propane-1,2,3-triol.

Molecular Properties

Compound Namebut-1-ene-1,4-diol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;propane-1,2-diol;propane-1,2,3-triol
PubChem CID161043101
Molecular FormulaC18H42O12
Molecular Weight450.52 g/mol
Exact Mass450.27
IUPAC Namebut-1-ene-1,4-diol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;propane-1,2-diol;propane-1,2,3-triol
SMILESCC(O)CO.OC=CCCO.OCC(O)CO.OCCOCCOCCOCCO
InChIInChI=1S/C8H18O5.C4H8O2.C3H8O3.C3H8O2/c9-1-3-11-5-7-13-8-6-12-4-2-10;5-3-1-2-4-6;4-1-3(6)2-5;1-3(5)2-4/h9-10H,1-8H2;1,3,5-6H,2,4H2;3-6H,1-2H2;3-5H,2H2,1H3
InChIKeyUBDDYZAQLMCRCM-UHFFFAOYSA-N
XLogP-2.85
TPSA209.76 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500450.52
LogP ≤ 5-2.85
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-1-ene-1,4-diol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;propane-1,2-diol;propane-1,2,3-triol?
The IUPAC name of but-1-ene-1,4-diol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;propane-1,2-diol;propane-1,2,3-triol (CID 161043101) is but-1-ene-1,4-diol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;propane-1,2-diol;propane-1,2,3-triol.
What is the SMILES notation for but-1-ene-1,4-diol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;propane-1,2-diol;propane-1,2,3-triol?
The canonical SMILES for but-1-ene-1,4-diol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;propane-1,2-diol;propane-1,2,3-triol is CC(O)CO.OC=CCCO.OCC(O)CO.OCCOCCOCCOCCO.
What is the InChIKey of but-1-ene-1,4-diol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;propane-1,2-diol;propane-1,2,3-triol?
The InChIKey is UBDDYZAQLMCRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O5.C4H8O2.C3H8O3.C3H8O2/c9-1-3-11-5-7-13-8-6-12-4-2-10;5-3-1-2-4-6;4-1-3(6)2-5;1-3(5)2-4/h9-10H,1-8H2;1,3,5-6H,2,4H2;3-6H,1-2H2;3-5H,2H2,1H3.
What are the key properties of but-1-ene-1,4-diol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;propane-1,2-diol;propane-1,2,3-triol?
but-1-ene-1,4-diol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;propane-1,2-diol;propane-1,2,3-triol has a molecular weight of 450.52 g/mol, XLogP of -2.85, 15 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene-1,4-diol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;propane-1,2-diol;propane-1,2,3-triol is sourced from PubChem (CID 161043101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).