5-O-prop-2-enyl 4-O-prop-2-ynyl 1,3-dioxolane-4,5-dicarboxylate

C11H12O6 — CID 138700691

IUPAC5-O-prop-2-enyl 4-O-prop-2-ynyl 1,3-dioxolane-4,5-dicarboxylate
SMILESC#CCOC(=O)C1OCOC1C(=O)OCC=C
InChIInChI=1S/C11H12O6/c1-3-5-14-10(12)8-9(17-7-16-8)11(13)15-6-4-2/h1,4,8-9H,2,5-7H2
InChIKeyPFLAEDHVMQLXAG-UHFFFAOYSA-N
MW240.21 g/mol
LogP-0.37
Rot. Bonds5

About 5-O-prop-2-enyl 4-O-prop-2-ynyl 1,3-dioxolane-4,5-dicarboxylate

5-O-prop-2-enyl 4-O-prop-2-ynyl 1,3-dioxolane-4,5-dicarboxylate (PubChem CID 138700691) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is 5-O-prop-2-enyl 4-O-prop-2-ynyl 1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Name5-O-prop-2-enyl 4-O-prop-2-ynyl 1,3-dioxolane-4,5-dicarboxylate
PubChem CID138700691
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Name5-O-prop-2-enyl 4-O-prop-2-ynyl 1,3-dioxolane-4,5-dicarboxylate
SMILESC#CCOC(=O)C1OCOC1C(=O)OCC=C
InChIInChI=1S/C11H12O6/c1-3-5-14-10(12)8-9(17-7-16-8)11(13)15-6-4-2/h1,4,8-9H,2,5-7H2
InChIKeyPFLAEDHVMQLXAG-UHFFFAOYSA-N
XLogP-0.37
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl 5-ethenyl-2-oxo-1,3-dioxolane-4-carboxylate
CID 122643653
diethyl (4S,5S)-1,3-dioxolane-4,5-dicarboxylate
CID 6941512
prop-2-ynyl 3-methyloxolane-2-carboxylate
CID 130622028
bis(prop-2-ynyl) 2-oxo-1,3-dioxolane-4,5-dicarboxylate
CID 122636053
prop-2-enyl oxetane-2-carboxylate
CID 174618210
prop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 87574212
prop-2-enyl 3-(hydroxymethyl)oxirane-2-carboxylate
CID 19093089
prop-2-ynyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 87621206
prop-2-enyl cyclododecanecarboxylate
CID 139624721
prop-2-ynyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate
CID 134599794
prop-2-enyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate
CID 134599801
prop-2-enyl 3-oxooxetane-2-carboxylate
CID 175402540

Frequently Asked Questions

What is the IUPAC name of 5-O-prop-2-enyl 4-O-prop-2-ynyl 1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of 5-O-prop-2-enyl 4-O-prop-2-ynyl 1,3-dioxolane-4,5-dicarboxylate (CID 138700691) is 5-O-prop-2-enyl 4-O-prop-2-ynyl 1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for 5-O-prop-2-enyl 4-O-prop-2-ynyl 1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for 5-O-prop-2-enyl 4-O-prop-2-ynyl 1,3-dioxolane-4,5-dicarboxylate is C#CCOC(=O)C1OCOC1C(=O)OCC=C.
What is the InChIKey of 5-O-prop-2-enyl 4-O-prop-2-ynyl 1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is PFLAEDHVMQLXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6/c1-3-5-14-10(12)8-9(17-7-16-8)11(13)15-6-4-2/h1,4,8-9H,2,5-7H2.
What are the key properties of 5-O-prop-2-enyl 4-O-prop-2-ynyl 1,3-dioxolane-4,5-dicarboxylate?
5-O-prop-2-enyl 4-O-prop-2-ynyl 1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 240.21 g/mol, XLogP of -0.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-prop-2-enyl 4-O-prop-2-ynyl 1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 138700691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).