4-but-3-enyl-2,2-dimethyl-1,3-dioxolane;methyl prop-2-enoate

C13H22O4 — CID 142958364

IUPAC4-but-3-enyl-2,2-dimethyl-1,3-dioxolane;methyl prop-2-enoate
SMILESC=CC(=O)OC.C=CCCC1COC(C)(C)O1
InChIInChI=1S/C9H16O2.C4H6O2/c1-4-5-6-8-7-10-9(2,3)11-8;1-3-4(5)6-2/h4,8H,1,5-7H2,2-3H3;3H,1H2,2H3
InChIKeyWHCSFGIVGDHILU-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.45
Rot. Bonds4

About 4-but-3-enyl-2,2-dimethyl-1,3-dioxolane;methyl prop-2-enoate

4-but-3-enyl-2,2-dimethyl-1,3-dioxolane;methyl prop-2-enoate (PubChem CID 142958364) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 4-but-3-enyl-2,2-dimethyl-1,3-dioxolane;methyl prop-2-enoate.

Molecular Properties

Compound Name4-but-3-enyl-2,2-dimethyl-1,3-dioxolane;methyl prop-2-enoate
PubChem CID142958364
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name4-but-3-enyl-2,2-dimethyl-1,3-dioxolane;methyl prop-2-enoate
SMILESC=CC(=O)OC.C=CCCC1COC(C)(C)O1
InChIInChI=1S/C9H16O2.C4H6O2/c1-4-5-6-8-7-10-9(2,3)11-8;1-3-4(5)6-2/h4,8H,1,5-7H2,2-3H3;3H,1H2,2H3
InChIKeyWHCSFGIVGDHILU-UHFFFAOYSA-N
XLogP2.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-but-3-enyl-2,2-dimethyl-1,3-dioxolane;methyl prop-2-enoate?
The IUPAC name of 4-but-3-enyl-2,2-dimethyl-1,3-dioxolane;methyl prop-2-enoate (CID 142958364) is 4-but-3-enyl-2,2-dimethyl-1,3-dioxolane;methyl prop-2-enoate.
What is the SMILES notation for 4-but-3-enyl-2,2-dimethyl-1,3-dioxolane;methyl prop-2-enoate?
The canonical SMILES for 4-but-3-enyl-2,2-dimethyl-1,3-dioxolane;methyl prop-2-enoate is C=CC(=O)OC.C=CCCC1COC(C)(C)O1.
What is the InChIKey of 4-but-3-enyl-2,2-dimethyl-1,3-dioxolane;methyl prop-2-enoate?
The InChIKey is WHCSFGIVGDHILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.C4H6O2/c1-4-5-6-8-7-10-9(2,3)11-8;1-3-4(5)6-2/h4,8H,1,5-7H2,2-3H3;3H,1H2,2H3.
What are the key properties of 4-but-3-enyl-2,2-dimethyl-1,3-dioxolane;methyl prop-2-enoate?
4-but-3-enyl-2,2-dimethyl-1,3-dioxolane;methyl prop-2-enoate has a molecular weight of 242.31 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enyl-2,2-dimethyl-1,3-dioxolane;methyl prop-2-enoate is sourced from PubChem (CID 142958364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).