buta-1,2,3-triene;ethene;methane;(4Z)-4-[(2-oxo-1,3-dioxolan-4-yl)methylidene]-1,3-dioxolan-2-one;propane-1,2,3-triol

C27H54O9 — CID 160902003

IUPACbuta-1,2,3-triene;ethene;methane;(4Z)-4-[(2-oxo-1,3-dioxolan-4-yl)methylidene]-1,3-dioxolan-2-one;propane-1,2,3-triol
SMILESC.C.C.C.C.C=C.C=C.C=C.C=C.C=C=C=C.O=C1OC/C(=C/C2COC(=O)O2)O1.OCC(O)CO
InChIInChI=1S/C7H6O6.C4H4.C3H8O3.4C2H4.5CH4/c8-6-10-2-4(12-6)1-5-3-11-7(9)13-5;1-3-4-2;4-1-3(6)2-5;4*1-2;;;;;/h1,4H,2-3H2;1-2H2;3-6H,1-2H2;4*1-2H2;5*1H4/b5-1-;;;;;;;;;;;
InChIKeySPPZPVSUOKZKTQ-VLNQUZTHSA-N
MW522.72 g/mol
LogP6.41
Rot. Bonds3

About buta-1,2,3-triene;ethene;methane;(4Z)-4-[(2-oxo-1,3-dioxolan-4-yl)methylidene]-1,3-dioxolan-2-one;propane-1,2,3-triol

buta-1,2,3-triene;ethene;methane;(4Z)-4-[(2-oxo-1,3-dioxolan-4-yl)methylidene]-1,3-dioxolan-2-one;propane-1,2,3-triol (PubChem CID 160902003) has the molecular formula C27H54O9 and a molecular weight of 522.72 g/mol. Its IUPAC name is buta-1,2,3-triene;ethene;methane;(4Z)-4-[(2-oxo-1,3-dioxolan-4-yl)methylidene]-1,3-dioxolan-2-one;propane-1,2,3-triol.

Molecular Properties

Compound Namebuta-1,2,3-triene;ethene;methane;(4Z)-4-[(2-oxo-1,3-dioxolan-4-yl)methylidene]-1,3-dioxolan-2-one;propane-1,2,3-triol
PubChem CID160902003
Molecular FormulaC27H54O9
Molecular Weight522.72 g/mol
Exact Mass522.38
IUPAC Namebuta-1,2,3-triene;ethene;methane;(4Z)-4-[(2-oxo-1,3-dioxolan-4-yl)methylidene]-1,3-dioxolan-2-one;propane-1,2,3-triol
SMILESC.C.C.C.C.C=C.C=C.C=C.C=C.C=C=C=C.O=C1OC/C(=C/C2COC(=O)O2)O1.OCC(O)CO
InChIInChI=1S/C7H6O6.C4H4.C3H8O3.4C2H4.5CH4/c8-6-10-2-4(12-6)1-5-3-11-7(9)13-5;1-3-4-2;4-1-3(6)2-5;4*1-2;;;;;/h1,4H,2-3H2;1-2H2;3-6H,1-2H2;4*1-2H2;5*1H4/b5-1-;;;;;;;;;;;
InChIKeySPPZPVSUOKZKTQ-VLNQUZTHSA-N
XLogP6.41
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.72
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze buta-1,2,3-triene;ethene;methane;(4Z)-4-[(2-oxo-1,3-dioxolan-4-yl)methylidene]-1,3-dioxolan-2-one;propane-1,2,3-triol with MolForge

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Related Compounds

[1-(Hydroxymethyl)-3-methoxycarbonyloxy-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl] methyl carbonate
CID 70199559
buta-1,2,3-triene;ethene;4-ethenyl-1,3-dioxolan-2-one;methane;(4Z)-4-[(2-oxo-1,3-dioxolan-4-yl)methylidene]-1,3-dioxolan-2-one
CID 159238372
ethene;methane;(4Z)-4-[(2-oxo-1,3-dioxolan-4-yl)methylidene]-1,3-dioxolan-2-one;propane-1,2,3-triol
CID 159416319

Frequently Asked Questions

What is the IUPAC name of buta-1,2,3-triene;ethene;methane;(4Z)-4-[(2-oxo-1,3-dioxolan-4-yl)methylidene]-1,3-dioxolan-2-one;propane-1,2,3-triol?
The IUPAC name of buta-1,2,3-triene;ethene;methane;(4Z)-4-[(2-oxo-1,3-dioxolan-4-yl)methylidene]-1,3-dioxolan-2-one;propane-1,2,3-triol (CID 160902003) is buta-1,2,3-triene;ethene;methane;(4Z)-4-[(2-oxo-1,3-dioxolan-4-yl)methylidene]-1,3-dioxolan-2-one;propane-1,2,3-triol.
What is the SMILES notation for buta-1,2,3-triene;ethene;methane;(4Z)-4-[(2-oxo-1,3-dioxolan-4-yl)methylidene]-1,3-dioxolan-2-one;propane-1,2,3-triol?
The canonical SMILES for buta-1,2,3-triene;ethene;methane;(4Z)-4-[(2-oxo-1,3-dioxolan-4-yl)methylidene]-1,3-dioxolan-2-one;propane-1,2,3-triol is C.C.C.C.C.C=C.C=C.C=C.C=C.C=C=C=C.O=C1OC/C(=C/C2COC(=O)O2)O1.OCC(O)CO.
What is the InChIKey of buta-1,2,3-triene;ethene;methane;(4Z)-4-[(2-oxo-1,3-dioxolan-4-yl)methylidene]-1,3-dioxolan-2-one;propane-1,2,3-triol?
The InChIKey is SPPZPVSUOKZKTQ-VLNQUZTHSA-N. The full InChI is InChI=1S/C7H6O6.C4H4.C3H8O3.4C2H4.5CH4/c8-6-10-2-4(12-6)1-5-3-11-7(9)13-5;1-3-4-2;4-1-3(6)2-5;4*1-2;;;;;/h1,4H,2-3H2;1-2H2;3-6H,1-2H2;4*1-2H2;5*1H4/b5-1-;;;;;;;;;;;.
What are the key properties of buta-1,2,3-triene;ethene;methane;(4Z)-4-[(2-oxo-1,3-dioxolan-4-yl)methylidene]-1,3-dioxolan-2-one;propane-1,2,3-triol?
buta-1,2,3-triene;ethene;methane;(4Z)-4-[(2-oxo-1,3-dioxolan-4-yl)methylidene]-1,3-dioxolan-2-one;propane-1,2,3-triol has a molecular weight of 522.72 g/mol, XLogP of 6.41, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,2,3-triene;ethene;methane;(4Z)-4-[(2-oxo-1,3-dioxolan-4-yl)methylidene]-1,3-dioxolan-2-one;propane-1,2,3-triol is sourced from PubChem (CID 160902003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).