1-(1,3-dioxol-4-yl)butyl formate

C8H12O4 — CID 91333301

IUPAC1-(1,3-dioxol-4-yl)butyl formate
SMILESCCCC(OC=O)C1=COCO1
InChIInChI=1S/C8H12O4/c1-2-3-7(11-5-9)8-4-10-6-12-8/h4-5,7H,2-3,6H2,1H3
InChIKeyDSHPRGJEDZHNEV-UHFFFAOYSA-N
MW172.18 g/mol
LogP1.17
Rot. Bonds5

About 1-(1,3-dioxol-4-yl)butyl formate

1-(1,3-dioxol-4-yl)butyl formate (PubChem CID 91333301) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 1-(1,3-dioxol-4-yl)butyl formate.

Molecular Properties

Compound Name1-(1,3-dioxol-4-yl)butyl formate
PubChem CID91333301
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name1-(1,3-dioxol-4-yl)butyl formate
SMILESCCCC(OC=O)C1=COCO1
InChIInChI=1S/C8H12O4/c1-2-3-7(11-5-9)8-4-10-6-12-8/h4-5,7H,2-3,6H2,1H3
InChIKeyDSHPRGJEDZHNEV-UHFFFAOYSA-N
XLogP1.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.17
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-(1,3-dioxol-4-yl)butyl formate?
The IUPAC name of 1-(1,3-dioxol-4-yl)butyl formate (CID 91333301) is 1-(1,3-dioxol-4-yl)butyl formate.
What is the SMILES notation for 1-(1,3-dioxol-4-yl)butyl formate?
The canonical SMILES for 1-(1,3-dioxol-4-yl)butyl formate is CCCC(OC=O)C1=COCO1.
What is the InChIKey of 1-(1,3-dioxol-4-yl)butyl formate?
The InChIKey is DSHPRGJEDZHNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-2-3-7(11-5-9)8-4-10-6-12-8/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 1-(1,3-dioxol-4-yl)butyl formate?
1-(1,3-dioxol-4-yl)butyl formate has a molecular weight of 172.18 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxol-4-yl)butyl formate is sourced from PubChem (CID 91333301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).