(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate

C6H6O5 — CID 10702077

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate
SMILESCc1oc(=O)oc1COC=O
InChIInChI=1S/C6H6O5/c1-4-5(2-9-3-7)11-6(8)10-4/h3H,2H2,1H3
InChIKeyIBKZORCVTJQMQE-UHFFFAOYSA-N
MW158.11 g/mol
LogP0.21
Rot. Bonds3

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate (PubChem CID 10702077) has the molecular formula C6H6O5 and a molecular weight of 158.11 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate
PubChem CID10702077
Molecular FormulaC6H6O5
Molecular Weight158.11 g/mol
Exact Mass158.02
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate
SMILESCc1oc(=O)oc1COC=O
InChIInChI=1S/C6H6O5/c1-4-5(2-9-3-7)11-6(8)10-4/h3H,2H2,1H3
InChIKeyIBKZORCVTJQMQE-UHFFFAOYSA-N
XLogP0.21
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.11
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate (CID 10702077) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate is Cc1oc(=O)oc1COC=O.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate?
The InChIKey is IBKZORCVTJQMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O5/c1-4-5(2-9-3-7)11-6(8)10-4/h3H,2H2,1H3.
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate has a molecular weight of 158.11 g/mol, XLogP of 0.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate is sourced from PubChem (CID 10702077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).