ethyl 2-methyloxane-4-carboxylate

C9H16O3 — CID 131105017

IUPACethyl 2-methyloxane-4-carboxylate
SMILESCCOC(=O)C1CCOC(C)C1
InChIInChI=1S/C9H16O3/c1-3-11-9(10)8-4-5-12-7(2)6-8/h7-8H,3-6H2,1-2H3
InChIKeyXWGKKGHPVOQMLY-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.36
Rot. Bonds2

About ethyl 2-methyloxane-4-carboxylate

ethyl 2-methyloxane-4-carboxylate (PubChem CID 131105017) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl 2-methyloxane-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyloxane-4-carboxylate
PubChem CID131105017
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl 2-methyloxane-4-carboxylate
SMILESCCOC(=O)C1CCOC(C)C1
InChIInChI=1S/C9H16O3/c1-3-11-9(10)8-4-5-12-7(2)6-8/h7-8H,3-6H2,1-2H3
InChIKeyXWGKKGHPVOQMLY-UHFFFAOYSA-N
XLogP1.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 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

Related Compounds

ethyl 5-methyloxolane-3-carboxylate
CID 114826154
N-ethoxy-2-methyloxane-4-carboxamide
CID 131133773
ethyl 2-cyanooxane-4-carboxylate
CID 141110064
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
(2,5-dimethylfuran-3-yl)methyl (2R,4R)-2-methyloxane-4-carboxylate
CID 97337142
2-methyloxane-4-carboxylic acid
CID 3729256
cyano 2-methyloxane-4-carboxylate
CID 123726921
9-(2-methyloxane-4-carbonyl)oxynonyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89152052
[4-[(2-methyloxane-4-carbonyl)oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 118214226
6-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
CID 163840432
3-(2-methyloxane-4-carbonyl)oxypropyl 9-oxabicyclo[6.1.0]nonane-4-carboxylate
CID 134513865
ethyl N-(2-methyloxan-4-yl)carbamate
CID 103889471

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyloxane-4-carboxylate?
The IUPAC name of ethyl 2-methyloxane-4-carboxylate (CID 131105017) is ethyl 2-methyloxane-4-carboxylate.
What is the SMILES notation for ethyl 2-methyloxane-4-carboxylate?
The canonical SMILES for ethyl 2-methyloxane-4-carboxylate is CCOC(=O)C1CCOC(C)C1.
What is the InChIKey of ethyl 2-methyloxane-4-carboxylate?
The InChIKey is XWGKKGHPVOQMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-11-9(10)8-4-5-12-7(2)6-8/h7-8H,3-6H2,1-2H3.
What are the key properties of ethyl 2-methyloxane-4-carboxylate?
ethyl 2-methyloxane-4-carboxylate has a molecular weight of 172.22 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyloxane-4-carboxylate is sourced from PubChem (CID 131105017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).