methyl 2-(2,5-dimethyl-1,3-dioxan-2-yl)acetate

C9H16O4 — CID 143088707

IUPACmethyl 2-(2,5-dimethyl-1,3-dioxan-2-yl)acetate
SMILESCOC(=O)CC1(C)OCC(C)CO1
InChIInChI=1S/C9H16O4/c1-7-5-12-9(2,13-6-7)4-8(10)11-3/h7H,4-6H2,1-3H3
InChIKeyNIKCMRFNYFHGRT-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.95
Rot. Bonds2

About methyl 2-(2,5-dimethyl-1,3-dioxan-2-yl)acetate

methyl 2-(2,5-dimethyl-1,3-dioxan-2-yl)acetate (PubChem CID 143088707) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is methyl 2-(2,5-dimethyl-1,3-dioxan-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,5-dimethyl-1,3-dioxan-2-yl)acetate
PubChem CID143088707
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namemethyl 2-(2,5-dimethyl-1,3-dioxan-2-yl)acetate
SMILESCOC(=O)CC1(C)OCC(C)CO1
InChIInChI=1S/C9H16O4/c1-7-5-12-9(2,13-6-7)4-8(10)11-3/h7H,4-6H2,1-3H3
InChIKeyNIKCMRFNYFHGRT-UHFFFAOYSA-N
XLogP0.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(5-hydroxy-2-methyl-1,3-dioxan-2-yl)acetate
CID 130129881
[2-(2-methyl-1,3-dioxolan-2-yl)acetyl] 2-(2-methyl-1,3-dioxolan-2-yl)acetate
CID 154641855
2-(2-methoxy-2-oxoethyl)oxirane-2-carboxylic acid
CID 74432253
methyl 2-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]acetate
CID 117169751
methyl 2-[1-(2-methoxy-2-oxoethyl)-3-methylcyclohexyl]acetate
CID 101326115
methyl 1-(2-methoxy-2-oxoethyl)-2-methylcyclopropane-1-carboxylate
CID 102304411
methyl 2-(1-hydroxycyclobutyl)acetate
CID 59069629
methyl 2-[(2S,3R,5S)-5-formyl-2,3-dimethyloxolan-2-yl]acetate
CID 10536024
methyl 2-(1-amino-4-tert-butyl-4-methylcyclohexyl)acetate
CID 70866796
methyl 2-ethyl-2-methyl-1,3-dioxolane-4-carboxylate
CID 175220005
methyl 2-(3-methyl-2-oxooxolan-3-yl)acetate
CID 86198190
methyl 2-[(2S)-3-amino-2-methyl-1-bicyclo[1.1.1]pentanyl]acetate
CID 155402586

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5-dimethyl-1,3-dioxan-2-yl)acetate?
The IUPAC name of methyl 2-(2,5-dimethyl-1,3-dioxan-2-yl)acetate (CID 143088707) is methyl 2-(2,5-dimethyl-1,3-dioxan-2-yl)acetate.
What is the SMILES notation for methyl 2-(2,5-dimethyl-1,3-dioxan-2-yl)acetate?
The canonical SMILES for methyl 2-(2,5-dimethyl-1,3-dioxan-2-yl)acetate is COC(=O)CC1(C)OCC(C)CO1.
What is the InChIKey of methyl 2-(2,5-dimethyl-1,3-dioxan-2-yl)acetate?
The InChIKey is NIKCMRFNYFHGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-7-5-12-9(2,13-6-7)4-8(10)11-3/h7H,4-6H2,1-3H3.
What are the key properties of methyl 2-(2,5-dimethyl-1,3-dioxan-2-yl)acetate?
methyl 2-(2,5-dimethyl-1,3-dioxan-2-yl)acetate has a molecular weight of 188.22 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-dimethyl-1,3-dioxan-2-yl)acetate is sourced from PubChem (CID 143088707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).