4,5-bis(prop-2-enyl)-1,3-dioxolan-2-one

C9H12O3 — CID 67427940

IUPAC4,5-bis(prop-2-enyl)-1,3-dioxolan-2-one
SMILESC=CCC1OC(=O)OC1CC=C
InChIInChI=1S/C9H12O3/c1-3-5-7-8(6-4-2)12-9(10)11-7/h3-4,7-8H,1-2,5-6H2
InChIKeyRJLKKCCQHBSKFI-UHFFFAOYSA-N
MW168.19 g/mol
LogP2.04
Rot. Bonds4

About 4,5-bis(prop-2-enyl)-1,3-dioxolan-2-one

4,5-bis(prop-2-enyl)-1,3-dioxolan-2-one (PubChem CID 67427940) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 4,5-bis(prop-2-enyl)-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4,5-bis(prop-2-enyl)-1,3-dioxolan-2-one
PubChem CID67427940
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name4,5-bis(prop-2-enyl)-1,3-dioxolan-2-one
SMILESC=CCC1OC(=O)OC1CC=C
InChIInChI=1S/C9H12O3/c1-3-5-7-8(6-4-2)12-9(10)11-7/h3-4,7-8H,1-2,5-6H2
InChIKeyRJLKKCCQHBSKFI-UHFFFAOYSA-N
XLogP2.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(prop-2-enyl)-1,3-dioxolan-2-one?
The IUPAC name of 4,5-bis(prop-2-enyl)-1,3-dioxolan-2-one (CID 67427940) is 4,5-bis(prop-2-enyl)-1,3-dioxolan-2-one.
What is the SMILES notation for 4,5-bis(prop-2-enyl)-1,3-dioxolan-2-one?
The canonical SMILES for 4,5-bis(prop-2-enyl)-1,3-dioxolan-2-one is C=CCC1OC(=O)OC1CC=C.
What is the InChIKey of 4,5-bis(prop-2-enyl)-1,3-dioxolan-2-one?
The InChIKey is RJLKKCCQHBSKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-5-7-8(6-4-2)12-9(10)11-7/h3-4,7-8H,1-2,5-6H2.
What are the key properties of 4,5-bis(prop-2-enyl)-1,3-dioxolan-2-one?
4,5-bis(prop-2-enyl)-1,3-dioxolan-2-one has a molecular weight of 168.19 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(prop-2-enyl)-1,3-dioxolan-2-one is sourced from PubChem (CID 67427940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).