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

C30H52O9 — CID 159238372

IUPACbuta-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
SMILESC.C.C.C.C=C.C=C.C=C.C=C.C=C.C=C=C=C.C=CC1COC(=O)O1.O=C1OC/C(=C/C2COC(=O)O2)O1
InChIInChI=1S/C7H6O6.C5H6O3.C4H4.5C2H4.4CH4/c8-6-10-2-4(12-6)1-5-3-11-7(9)13-5;1-2-4-3-7-5(6)8-4;1-3-4-2;5*1-2;;;;/h1,4H,2-3H2;2,4H,1,3H2;1-2H2;5*1-2H2;4*1H4/b5-1-;;;;;;;;;;;
InChIKeyKTTRIXUSCJWNJH-VLNQUZTHSA-N
MW556.74 g/mol
LogP8.95
Rot. Bonds2

About 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

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 (PubChem CID 159238372) has the molecular formula C30H52O9 and a molecular weight of 556.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebuta-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
PubChem CID159238372
Molecular FormulaC30H52O9
Molecular Weight556.74 g/mol
Exact Mass556.36
IUPAC Namebuta-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
SMILESC.C.C.C.C=C.C=C.C=C.C=C.C=C.C=C=C=C.C=CC1COC(=O)O1.O=C1OC/C(=C/C2COC(=O)O2)O1
InChIInChI=1S/C7H6O6.C5H6O3.C4H4.5C2H4.4CH4/c8-6-10-2-4(12-6)1-5-3-11-7(9)13-5;1-2-4-3-7-5(6)8-4;1-3-4-2;5*1-2;;;;/h1,4H,2-3H2;2,4H,1,3H2;1-2H2;5*1-2H2;4*1H4/b5-1-;;;;;;;;;;;
InChIKeyKTTRIXUSCJWNJH-VLNQUZTHSA-N
XLogP8.95
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.74
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(5Z)-4-methyl-5-[(5-methyl-2-oxo-1,3-dioxolan-4-yl)methylidene]-1,3-dioxolan-2-one
CID 59083880
4-Methyl-5-[(5-methyl-2-oxo-1,3-dioxolan-4-yl)methylidene]-1,3-dioxolan-2-one
CID 72511448
4-[2-[1-(2-Oxo-1,3-dioxolan-4-yl)prop-1-en-2-yloxy]prop-1-enyl]-1,3-dioxolan-2-one
CID 89859032
Bis[1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl] hex-3-enedioate
CID 157274582
ethene;methane;(4Z)-4-[(2-oxo-1,3-dioxolan-4-yl)methylidene]-1,3-dioxolan-2-one;propane-1,2,3-triol
CID 159416319
ethene;(4Z)-4-[(2-oxo-1,3-dioxolan-4-yl)methylidene]-1,3-dioxolan-2-one
CID 159799122
4-Methyl-5-[1-[4-[1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethoxy]but-2-enoxy]ethyl]-1,3-dioxol-2-one
CID 159860290
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
ethene;4-ethenyl-1,3-dioxolan-2-one;(4Z)-4-[(2-oxo-1,3-dioxolan-4-yl)methylidene]-1,3-dioxolan-2-one
CID 162119918

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.C.C=C.C=C.C=C.C=C.C=C.C=C=C=C.C=CC1COC(=O)O1.O=C1OC/C(=C/C2COC(=O)O2)O1.
What is the InChIKey of 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?
The InChIKey is KTTRIXUSCJWNJH-VLNQUZTHSA-N. The full InChI is InChI=1S/C7H6O6.C5H6O3.C4H4.5C2H4.4CH4/c8-6-10-2-4(12-6)1-5-3-11-7(9)13-5;1-2-4-3-7-5(6)8-4;1-3-4-2;5*1-2;;;;/h1,4H,2-3H2;2,4H,1,3H2;1-2H2;5*1-2H2;4*1H4/b5-1-;;;;;;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 556.74 g/mol, XLogP of 8.95, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159238372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).