methyl 3-(3,3-dimethyl-6-oxooxan-2-yl)propanoate

C11H18O4 — CID 15883124

IUPACmethyl 3-(3,3-dimethyl-6-oxooxan-2-yl)propanoate
SMILESCOC(=O)CCC1OC(=O)CCC1(C)C
InChIInChI=1S/C11H18O4/c1-11(2)7-6-10(13)15-8(11)4-5-9(12)14-3/h8H,4-7H2,1-3H3
InChIKeyACYJFVOVEJERDL-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.67
Rot. Bonds3

About methyl 3-(3,3-dimethyl-6-oxooxan-2-yl)propanoate

methyl 3-(3,3-dimethyl-6-oxooxan-2-yl)propanoate (PubChem CID 15883124) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl 3-(3,3-dimethyl-6-oxooxan-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3,3-dimethyl-6-oxooxan-2-yl)propanoate
PubChem CID15883124
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namemethyl 3-(3,3-dimethyl-6-oxooxan-2-yl)propanoate
SMILESCOC(=O)CCC1OC(=O)CCC1(C)C
InChIInChI=1S/C11H18O4/c1-11(2)7-6-10(13)15-8(11)4-5-9(12)14-3/h8H,4-7H2,1-3H3
InChIKeyACYJFVOVEJERDL-UHFFFAOYSA-N
XLogP1.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2-methyl-5-oxooxolan-2-yl)acetate
CID 14542737
ethyl 3-[(2R)-5-oxooxolan-2-yl]propanoate
CID 13482645
methyl 3-[(1R,2R,3S,6R,7S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]propanoate
CID 12706792
methyl 3-[(1R,2S,5R)-3,3-dimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]propanoate
CID 134897004
methyl 3-[(3S)-4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl]propanoate
CID 101237574
cis-methyl (1R,2R)-2-(3-methoxy-3-oxopropyl)-1,3,3-trimethylcyclohexane-1-carboxylate
CID 10945512
methyl (2R)-2-[(1R)-1-deuterio-2-methoxy-2-oxoethyl]-5-oxooxolane-2-carboxylate
CID 102207215
methyl 3-(1-methyl-2-oxocycloheptyl)propanoate
CID 14691914
methyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 11253244
3-O-(4,6-dioxo-1,3-dioxan-2-yl) 1-O-methyl propanedioate;ethane
CID 139913300
methyl 3-[(2R)-thiiran-2-yl]propanoate
CID 101021793
methyl 3-(oxan-4-yl)propanoate
CID 55296577

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,3-dimethyl-6-oxooxan-2-yl)propanoate?
The IUPAC name of methyl 3-(3,3-dimethyl-6-oxooxan-2-yl)propanoate (CID 15883124) is methyl 3-(3,3-dimethyl-6-oxooxan-2-yl)propanoate.
What is the SMILES notation for methyl 3-(3,3-dimethyl-6-oxooxan-2-yl)propanoate?
The canonical SMILES for methyl 3-(3,3-dimethyl-6-oxooxan-2-yl)propanoate is COC(=O)CCC1OC(=O)CCC1(C)C.
What is the InChIKey of methyl 3-(3,3-dimethyl-6-oxooxan-2-yl)propanoate?
The InChIKey is ACYJFVOVEJERDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-11(2)7-6-10(13)15-8(11)4-5-9(12)14-3/h8H,4-7H2,1-3H3.
What are the key properties of methyl 3-(3,3-dimethyl-6-oxooxan-2-yl)propanoate?
methyl 3-(3,3-dimethyl-6-oxooxan-2-yl)propanoate has a molecular weight of 214.26 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,3-dimethyl-6-oxooxan-2-yl)propanoate is sourced from PubChem (CID 15883124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).