methyl 2-(2,2-dimethyloxan-4-yl)acetate

C10H18O3 — CID 3766643

IUPACmethyl 2-(2,2-dimethyloxan-4-yl)acetate
SMILESCOC(=O)CC1CCOC(C)(C)C1
InChIInChI=1S/C10H18O3/c1-10(2)7-8(4-5-13-10)6-9(11)12-3/h8H,4-7H2,1-3H3
InChIKeyMXVBCRXQXNOQBQ-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.75
Rot. Bonds2

About methyl 2-(2,2-dimethyloxan-4-yl)acetate

methyl 2-(2,2-dimethyloxan-4-yl)acetate (PubChem CID 3766643) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is methyl 2-(2,2-dimethyloxan-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethyloxan-4-yl)acetate
PubChem CID3766643
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namemethyl 2-(2,2-dimethyloxan-4-yl)acetate
SMILESCOC(=O)CC1CCOC(C)(C)C1
InChIInChI=1S/C10H18O3/c1-10(2)7-8(4-5-13-10)6-9(11)12-3/h8H,4-7H2,1-3H3
InChIKeyMXVBCRXQXNOQBQ-UHFFFAOYSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethyloxan-4-yl)acetate?
The IUPAC name of methyl 2-(2,2-dimethyloxan-4-yl)acetate (CID 3766643) is methyl 2-(2,2-dimethyloxan-4-yl)acetate.
What is the SMILES notation for methyl 2-(2,2-dimethyloxan-4-yl)acetate?
The canonical SMILES for methyl 2-(2,2-dimethyloxan-4-yl)acetate is COC(=O)CC1CCOC(C)(C)C1.
What is the InChIKey of methyl 2-(2,2-dimethyloxan-4-yl)acetate?
The InChIKey is MXVBCRXQXNOQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-10(2)7-8(4-5-13-10)6-9(11)12-3/h8H,4-7H2,1-3H3.
What are the key properties of methyl 2-(2,2-dimethyloxan-4-yl)acetate?
methyl 2-(2,2-dimethyloxan-4-yl)acetate has a molecular weight of 186.25 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethyloxan-4-yl)acetate is sourced from PubChem (CID 3766643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).