methyl 3-(2,2,5-trimethyl-1,3-dioxan-5-yl)propanoate

C11H20O4 — CID 175254872

IUPACmethyl 3-(2,2,5-trimethyl-1,3-dioxan-5-yl)propanoate
SMILESCOC(=O)CCC1(C)COC(C)(C)OC1
InChIInChI=1S/C11H20O4/c1-10(2)14-7-11(3,8-15-10)6-5-9(12)13-4/h5-8H2,1-4H3
InChIKeyPHDVETIBQZSOOC-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.73
Rot. Bonds3

About methyl 3-(2,2,5-trimethyl-1,3-dioxan-5-yl)propanoate

methyl 3-(2,2,5-trimethyl-1,3-dioxan-5-yl)propanoate (PubChem CID 175254872) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is methyl 3-(2,2,5-trimethyl-1,3-dioxan-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,2,5-trimethyl-1,3-dioxan-5-yl)propanoate
PubChem CID175254872
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Namemethyl 3-(2,2,5-trimethyl-1,3-dioxan-5-yl)propanoate
SMILESCOC(=O)CCC1(C)COC(C)(C)OC1
InChIInChI=1S/C11H20O4/c1-10(2)14-7-11(3,8-15-10)6-5-9(12)13-4/h5-8H2,1-4H3
InChIKeyPHDVETIBQZSOOC-UHFFFAOYSA-N
XLogP1.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2,3,3-trimethyloxiran-2-yl)propanoate
CID 11008390
2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methoxy]acetic acid
CID 22904249
methyl 3-[(6S,7R)-7-ethenyl-6,7-dimethyl-1,4-dioxaspiro[4.5]decan-6-yl]propanoate
CID 10989690
methyl 3-[1-(sulfanylmethyl)cyclopropyl]propanoate
CID 87946009
methyl 3-(3,3-dimethylmorpholin-4-yl)propanoate
CID 61433080
methyl 6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-3-oxohexanoate
CID 10730877
methyl 8-hydroxy-8-(3-methoxy-3-oxopropyl)-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 567347
methyl 13-(2-butyl-4,4-dimethyl-1,3-oxazolidin-2-yl)tridecanoate
CID 11280557
methyl 3-[4,6,10-trihydroxy-5,7-bis(3-methoxy-3-oxopropyl)-1,4,6,10-tetrazatricyclo[3.3.1.13,7]decan-3-yl]propanoate
CID 102482945
methyl 3-[1-(1-aminocyclopropyl)cyclobutyl]propanoate
CID 166774672
methyl 4-oxopentanoate;propan-2-one
CID 102601184
methane;methyl 4-oxopentanoate
CID 157451764

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2,5-trimethyl-1,3-dioxan-5-yl)propanoate?
The IUPAC name of methyl 3-(2,2,5-trimethyl-1,3-dioxan-5-yl)propanoate (CID 175254872) is methyl 3-(2,2,5-trimethyl-1,3-dioxan-5-yl)propanoate.
What is the SMILES notation for methyl 3-(2,2,5-trimethyl-1,3-dioxan-5-yl)propanoate?
The canonical SMILES for methyl 3-(2,2,5-trimethyl-1,3-dioxan-5-yl)propanoate is COC(=O)CCC1(C)COC(C)(C)OC1.
What is the InChIKey of methyl 3-(2,2,5-trimethyl-1,3-dioxan-5-yl)propanoate?
The InChIKey is PHDVETIBQZSOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-10(2)14-7-11(3,8-15-10)6-5-9(12)13-4/h5-8H2,1-4H3.
What are the key properties of methyl 3-(2,2,5-trimethyl-1,3-dioxan-5-yl)propanoate?
methyl 3-(2,2,5-trimethyl-1,3-dioxan-5-yl)propanoate has a molecular weight of 216.28 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2,5-trimethyl-1,3-dioxan-5-yl)propanoate is sourced from PubChem (CID 175254872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).