methyl 6-methyl-4-oxooxane-3-carboxylate

C8H12O4 — CID 82598471

IUPACmethyl 6-methyl-4-oxooxane-3-carboxylate
SMILESCOC(=O)C1COC(C)CC1=O
InChIInChI=1S/C8H12O4/c1-5-3-7(9)6(4-12-5)8(10)11-2/h5-6H,3-4H2,1-2H3
InChIKeyYIZSWNFJPMOBDN-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.15
Rot. Bonds1

About methyl 6-methyl-4-oxooxane-3-carboxylate

methyl 6-methyl-4-oxooxane-3-carboxylate (PubChem CID 82598471) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl 6-methyl-4-oxooxane-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-4-oxooxane-3-carboxylate
PubChem CID82598471
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl 6-methyl-4-oxooxane-3-carboxylate
SMILESCOC(=O)C1COC(C)CC1=O
InChIInChI=1S/C8H12O4/c1-5-3-7(9)6(4-12-5)8(10)11-2/h5-6H,3-4H2,1-2H3
InChIKeyYIZSWNFJPMOBDN-UHFFFAOYSA-N
XLogP0.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 6-methyl-4-oxooxane-3-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

cis-methyl (1S,4R)-4-methyl-2-oxocyclopentane-1-carboxylate
CID 34177212
methyl (3R)-2-oxooxolane-3-carboxylate
CID 86310576
methyl (2Z)-2-(2-methoxycarbonylcyclopropylidene)cyclopropane-1-carboxylate
CID 177449597
dimethyl 4,6-dioxocyclohexane-1,3-dicarboxylate
CID 142217658
trans-methyl (1S,4S)-4-acetyloxy-2,5-dioxocyclohexane-1-carboxylate
CID 42552848
methyl 4-ethenyl-2-oxocyclohexane-1-carboxylate
CID 118992812
methyl (3R)-5,5-dimethyl-4-oxooxolane-3-carboxylate
CID 124563040
methyl (3S)-4-oxopiperidine-3-carboxylate
CID 7005146
methyl 5-methyl-4-oxothiolane-2-carboxylate
CID 130027968
methyl 2,4-dioxocyclohexane-1-carboxylate
CID 54185226
methyl 6,7-difluoro-2,3-dihydro-1-benzofuran-3-carboxylate
CID 165462889
dimethyl (1R,3S,5R,7S)-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 721750

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-4-oxooxane-3-carboxylate?
The IUPAC name of methyl 6-methyl-4-oxooxane-3-carboxylate (CID 82598471) is methyl 6-methyl-4-oxooxane-3-carboxylate.
What is the SMILES notation for methyl 6-methyl-4-oxooxane-3-carboxylate?
The canonical SMILES for methyl 6-methyl-4-oxooxane-3-carboxylate is COC(=O)C1COC(C)CC1=O.
What is the InChIKey of methyl 6-methyl-4-oxooxane-3-carboxylate?
The InChIKey is YIZSWNFJPMOBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-5-3-7(9)6(4-12-5)8(10)11-2/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl 6-methyl-4-oxooxane-3-carboxylate?
methyl 6-methyl-4-oxooxane-3-carboxylate has a molecular weight of 172.18 g/mol, XLogP of 0.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-4-oxooxane-3-carboxylate is sourced from PubChem (CID 82598471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).