but-1-en-2-yl 2-oxo-1,3-dioxolane-4-carboxylate

C8H10O5 — CID 122643687

IUPACbut-1-en-2-yl 2-oxo-1,3-dioxolane-4-carboxylate
SMILESC=C(CC)OC(=O)C1COC(=O)O1
InChIInChI=1S/C8H10O5/c1-3-5(2)12-7(9)6-4-11-8(10)13-6/h6H,2-4H2,1H3
InChIKeyYVOBRQGEXZRRIW-UHFFFAOYSA-N
MW186.16 g/mol
LogP0.99
Rot. Bonds3

About but-1-en-2-yl 2-oxo-1,3-dioxolane-4-carboxylate

but-1-en-2-yl 2-oxo-1,3-dioxolane-4-carboxylate (PubChem CID 122643687) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is but-1-en-2-yl 2-oxo-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namebut-1-en-2-yl 2-oxo-1,3-dioxolane-4-carboxylate
PubChem CID122643687
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Namebut-1-en-2-yl 2-oxo-1,3-dioxolane-4-carboxylate
SMILESC=C(CC)OC(=O)C1COC(=O)O1
InChIInChI=1S/C8H10O5/c1-3-5(2)12-7(9)6-4-11-8(10)13-6/h6H,2-4H2,1H3
InChIKeyYVOBRQGEXZRRIW-UHFFFAOYSA-N
XLogP0.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-1-en-2-yl 2-oxo-1,3-dioxolane-4-carboxylate?
The IUPAC name of but-1-en-2-yl 2-oxo-1,3-dioxolane-4-carboxylate (CID 122643687) is but-1-en-2-yl 2-oxo-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for but-1-en-2-yl 2-oxo-1,3-dioxolane-4-carboxylate?
The canonical SMILES for but-1-en-2-yl 2-oxo-1,3-dioxolane-4-carboxylate is C=C(CC)OC(=O)C1COC(=O)O1.
What is the InChIKey of but-1-en-2-yl 2-oxo-1,3-dioxolane-4-carboxylate?
The InChIKey is YVOBRQGEXZRRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5/c1-3-5(2)12-7(9)6-4-11-8(10)13-6/h6H,2-4H2,1H3.
What are the key properties of but-1-en-2-yl 2-oxo-1,3-dioxolane-4-carboxylate?
but-1-en-2-yl 2-oxo-1,3-dioxolane-4-carboxylate has a molecular weight of 186.16 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-en-2-yl 2-oxo-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 122643687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).