1,3-dioxol-4-ylmethyl formate

C5H6O4 — CID 89387562

IUPAC1,3-dioxol-4-ylmethyl formate
SMILESO=COCC1=COCO1
InChIInChI=1S/C5H6O4/c6-3-7-1-5-2-8-4-9-5/h2-3H,1,4H2
InChIKeyKKEGVOKLYLNTLR-UHFFFAOYSA-N
MW130.10 g/mol
LogP0.01
Rot. Bonds3

About 1,3-dioxol-4-ylmethyl formate

1,3-dioxol-4-ylmethyl formate (PubChem CID 89387562) has the molecular formula C5H6O4 and a molecular weight of 130.10 g/mol. Its IUPAC name is 1,3-dioxol-4-ylmethyl formate.

Molecular Properties

Compound Name1,3-dioxol-4-ylmethyl formate
PubChem CID89387562
Molecular FormulaC5H6O4
Molecular Weight130.10 g/mol
Exact Mass130.03
IUPAC Name1,3-dioxol-4-ylmethyl formate
SMILESO=COCC1=COCO1
InChIInChI=1S/C5H6O4/c6-3-7-1-5-2-8-4-9-5/h2-3H,1,4H2
InChIKeyKKEGVOKLYLNTLR-UHFFFAOYSA-N
XLogP0.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.10
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxol-4-ylmethyl formate?
The IUPAC name of 1,3-dioxol-4-ylmethyl formate (CID 89387562) is 1,3-dioxol-4-ylmethyl formate.
What is the SMILES notation for 1,3-dioxol-4-ylmethyl formate?
The canonical SMILES for 1,3-dioxol-4-ylmethyl formate is O=COCC1=COCO1.
What is the InChIKey of 1,3-dioxol-4-ylmethyl formate?
The InChIKey is KKEGVOKLYLNTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4/c6-3-7-1-5-2-8-4-9-5/h2-3H,1,4H2.
What are the key properties of 1,3-dioxol-4-ylmethyl formate?
1,3-dioxol-4-ylmethyl formate has a molecular weight of 130.10 g/mol, XLogP of 0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxol-4-ylmethyl formate is sourced from PubChem (CID 89387562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).