methyl 4-methyl-1,6-dioxaspiro[2.4]heptane-2-carboxylate

C8H12O4 — CID 165448019

IUPACmethyl 4-methyl-1,6-dioxaspiro[2.4]heptane-2-carboxylate
SMILESCOC(=O)C1OC12COCC2C
InChIInChI=1S/C8H12O4/c1-5-3-11-4-8(5)6(12-8)7(9)10-2/h5-6H,3-4H2,1-2H3
InChIKeyUDILKQOMOKVWJC-UHFFFAOYSA-N
MW172.18 g/mol
LogP-0.04
Rot. Bonds1

About methyl 4-methyl-1,6-dioxaspiro[2.4]heptane-2-carboxylate

methyl 4-methyl-1,6-dioxaspiro[2.4]heptane-2-carboxylate (PubChem CID 165448019) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl 4-methyl-1,6-dioxaspiro[2.4]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-1,6-dioxaspiro[2.4]heptane-2-carboxylate
PubChem CID165448019
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl 4-methyl-1,6-dioxaspiro[2.4]heptane-2-carboxylate
SMILESCOC(=O)C1OC12COCC2C
InChIInChI=1S/C8H12O4/c1-5-3-11-4-8(5)6(12-8)7(9)10-2/h5-6H,3-4H2,1-2H3
InChIKeyUDILKQOMOKVWJC-UHFFFAOYSA-N
XLogP-0.04
TPSA48.06 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 ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl 3,4-dimethyloxolane-3-carboxylate
CID 132519083
methyl 4-amino-3,3,5-trimethyloxane-4-carboxylate
CID 83908398
methyl 1-oxaspiro[2.3]hexane-2-carboxylate
CID 81251349
methyl (1R,2R,4R,6S)-1,3,3,4-tetramethyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 15226289
methyl 1,4-dioxa-9-azaspiro[5.5]undecane-2-carboxylate;hydrochloride
CID 167719622
dimethyl 3-ethyl-5-methyloxane-3,4-dicarboxylate
CID 134215133
methyl (1R,5S,7S,12R)-8-oxo-3,13-dioxatricyclo[5.5.1.01,5]tridecane-12-carboxylate
CID 10562880
methyl 2-oxaspiro[3.3]heptane-6-carboxylate
CID 135392775
methyl 2-oxaspiro[3.4]octane-6-carboxylate
CID 165356428
methyl 2,9-dioxa-6-azaspiro[4.5]decane-7-carboxylate
CID 105453383
dimethyl 3,8-dioxa-1,6-diazabicyclo[4.4.1]undecane-5,10-dicarboxylate
CID 90845318
methyl 3-methyl-1,3-oxazolidine-4-carboxylate
CID 10701946

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-1,6-dioxaspiro[2.4]heptane-2-carboxylate?
The IUPAC name of methyl 4-methyl-1,6-dioxaspiro[2.4]heptane-2-carboxylate (CID 165448019) is methyl 4-methyl-1,6-dioxaspiro[2.4]heptane-2-carboxylate.
What is the SMILES notation for methyl 4-methyl-1,6-dioxaspiro[2.4]heptane-2-carboxylate?
The canonical SMILES for methyl 4-methyl-1,6-dioxaspiro[2.4]heptane-2-carboxylate is COC(=O)C1OC12COCC2C.
What is the InChIKey of methyl 4-methyl-1,6-dioxaspiro[2.4]heptane-2-carboxylate?
The InChIKey is UDILKQOMOKVWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-5-3-11-4-8(5)6(12-8)7(9)10-2/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl 4-methyl-1,6-dioxaspiro[2.4]heptane-2-carboxylate?
methyl 4-methyl-1,6-dioxaspiro[2.4]heptane-2-carboxylate has a molecular weight of 172.18 g/mol, XLogP of -0.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-1,6-dioxaspiro[2.4]heptane-2-carboxylate is sourced from PubChem (CID 165448019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).