4-butyl-1,3-dioxolan-2-one

C7H12O3 — CID 14475587

IUPAC4-butyl-1,3-dioxolan-2-one
SMILESCCCCC1COC(=O)O1
InChIInChI=1S/C7H12O3/c1-2-3-4-6-5-9-7(8)10-6/h6H,2-5H2,1H3
InChIKeySDROQGXGPRQQON-UHFFFAOYSA-N
MW144.17 g/mol
LogP1.71
Rot. Bonds3

About 4-butyl-1,3-dioxolan-2-one

4-butyl-1,3-dioxolan-2-one (PubChem CID 14475587) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 4-butyl-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-butyl-1,3-dioxolan-2-one
PubChem CID14475587
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name4-butyl-1,3-dioxolan-2-one
SMILESCCCCC1COC(=O)O1
InChIInChI=1S/C7H12O3/c1-2-3-4-6-5-9-7(8)10-6/h6H,2-5H2,1H3
InChIKeySDROQGXGPRQQON-UHFFFAOYSA-N
XLogP1.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1,3-dioxolan-2-one?
The IUPAC name of 4-butyl-1,3-dioxolan-2-one (CID 14475587) is 4-butyl-1,3-dioxolan-2-one.
What is the SMILES notation for 4-butyl-1,3-dioxolan-2-one?
The canonical SMILES for 4-butyl-1,3-dioxolan-2-one is CCCCC1COC(=O)O1.
What is the InChIKey of 4-butyl-1,3-dioxolan-2-one?
The InChIKey is SDROQGXGPRQQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-2-3-4-6-5-9-7(8)10-6/h6H,2-5H2,1H3.
What are the key properties of 4-butyl-1,3-dioxolan-2-one?
4-butyl-1,3-dioxolan-2-one has a molecular weight of 144.17 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1,3-dioxolan-2-one is sourced from PubChem (CID 14475587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).