(4-methyl-2-oxooxan-4-yl) formate

C7H10O4 — CID 54294385

IUPAC(4-methyl-2-oxooxan-4-yl) formate
SMILESCC1(OC=O)CCOC(=O)C1
InChIInChI=1S/C7H10O4/c1-7(11-5-8)2-3-10-6(9)4-7/h5H,2-4H2,1H3
InChIKeyLUSXMHREGNYDKV-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.26
Rot. Bonds2

About (4-methyl-2-oxooxan-4-yl) formate

(4-methyl-2-oxooxan-4-yl) formate (PubChem CID 54294385) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is (4-methyl-2-oxooxan-4-yl) formate.

Molecular Properties

Compound Name(4-methyl-2-oxooxan-4-yl) formate
PubChem CID54294385
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name(4-methyl-2-oxooxan-4-yl) formate
SMILESCC1(OC=O)CCOC(=O)C1
InChIInChI=1S/C7H10O4/c1-7(11-5-8)2-3-10-6(9)4-7/h5H,2-4H2,1H3
InChIKeyLUSXMHREGNYDKV-UHFFFAOYSA-N
XLogP0.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.26
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 (4-methyl-2-oxooxan-4-yl) formate?
The IUPAC name of (4-methyl-2-oxooxan-4-yl) formate (CID 54294385) is (4-methyl-2-oxooxan-4-yl) formate.
What is the SMILES notation for (4-methyl-2-oxooxan-4-yl) formate?
The canonical SMILES for (4-methyl-2-oxooxan-4-yl) formate is CC1(OC=O)CCOC(=O)C1.
What is the InChIKey of (4-methyl-2-oxooxan-4-yl) formate?
The InChIKey is LUSXMHREGNYDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-7(11-5-8)2-3-10-6(9)4-7/h5H,2-4H2,1H3.
What are the key properties of (4-methyl-2-oxooxan-4-yl) formate?
(4-methyl-2-oxooxan-4-yl) formate has a molecular weight of 158.15 g/mol, XLogP of 0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxooxan-4-yl) formate is sourced from PubChem (CID 54294385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).