(3,4,4-trimethyl-5-oxooxolan-3-yl) formate

C8H12O4 — CID 126663955

IUPAC(3,4,4-trimethyl-5-oxooxolan-3-yl) formate
SMILESCC1(OC=O)COC(=O)C1(C)C
InChIInChI=1S/C8H12O4/c1-7(2)6(10)11-4-8(7,3)12-5-9/h5H,4H2,1-3H3
InChIKeyAZBYQSUDULIEPM-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.50
Rot. Bonds2

About (3,4,4-trimethyl-5-oxooxolan-3-yl) formate

(3,4,4-trimethyl-5-oxooxolan-3-yl) formate (PubChem CID 126663955) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (3,4,4-trimethyl-5-oxooxolan-3-yl) formate.

Molecular Properties

Compound Name(3,4,4-trimethyl-5-oxooxolan-3-yl) formate
PubChem CID126663955
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(3,4,4-trimethyl-5-oxooxolan-3-yl) formate
SMILESCC1(OC=O)COC(=O)C1(C)C
InChIInChI=1S/C8H12O4/c1-7(2)6(10)11-4-8(7,3)12-5-9/h5H,4H2,1-3H3
InChIKeyAZBYQSUDULIEPM-UHFFFAOYSA-N
XLogP0.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.50
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 (3,4,4-trimethyl-5-oxooxolan-3-yl) formate?
The IUPAC name of (3,4,4-trimethyl-5-oxooxolan-3-yl) formate (CID 126663955) is (3,4,4-trimethyl-5-oxooxolan-3-yl) formate.
What is the SMILES notation for (3,4,4-trimethyl-5-oxooxolan-3-yl) formate?
The canonical SMILES for (3,4,4-trimethyl-5-oxooxolan-3-yl) formate is CC1(OC=O)COC(=O)C1(C)C.
What is the InChIKey of (3,4,4-trimethyl-5-oxooxolan-3-yl) formate?
The InChIKey is AZBYQSUDULIEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-7(2)6(10)11-4-8(7,3)12-5-9/h5H,4H2,1-3H3.
What are the key properties of (3,4,4-trimethyl-5-oxooxolan-3-yl) formate?
(3,4,4-trimethyl-5-oxooxolan-3-yl) formate has a molecular weight of 172.18 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,4-trimethyl-5-oxooxolan-3-yl) formate is sourced from PubChem (CID 126663955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).