formyl 2-methyloxane-4-carboxylate

C8H12O4 — CID 91168529

IUPACformyl 2-methyloxane-4-carboxylate
SMILESCC1CC(C(=O)OC=O)CCO1
InChIInChI=1S/C8H12O4/c1-6-4-7(2-3-11-6)8(10)12-5-9/h5-7H,2-4H2,1H3
InChIKeyKJKJYSWJXFPPLH-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.50
Rot. Bonds2

About formyl 2-methyloxane-4-carboxylate

formyl 2-methyloxane-4-carboxylate (PubChem CID 91168529) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is formyl 2-methyloxane-4-carboxylate.

Molecular Properties

Compound Nameformyl 2-methyloxane-4-carboxylate
PubChem CID91168529
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Nameformyl 2-methyloxane-4-carboxylate
SMILESCC1CC(C(=O)OC=O)CCO1
InChIInChI=1S/C8H12O4/c1-6-4-7(2-3-11-6)8(10)12-5-9/h5-7H,2-4H2,1H3
InChIKeyKJKJYSWJXFPPLH-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'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze formyl 2-methyloxane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of formyl 2-methyloxane-4-carboxylate?
The IUPAC name of formyl 2-methyloxane-4-carboxylate (CID 91168529) is formyl 2-methyloxane-4-carboxylate.
What is the SMILES notation for formyl 2-methyloxane-4-carboxylate?
The canonical SMILES for formyl 2-methyloxane-4-carboxylate is CC1CC(C(=O)OC=O)CCO1.
What is the InChIKey of formyl 2-methyloxane-4-carboxylate?
The InChIKey is KJKJYSWJXFPPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-6-4-7(2-3-11-6)8(10)12-5-9/h5-7H,2-4H2,1H3.
What are the key properties of formyl 2-methyloxane-4-carboxylate?
formyl 2-methyloxane-4-carboxylate 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 formyl 2-methyloxane-4-carboxylate is sourced from PubChem (CID 91168529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).