methyl 6-(2-methyl-1,3-dioxolan-2-yl)-3-oxohexanoate

C11H18O5 — CID 11447557

IUPACmethyl 6-(2-methyl-1,3-dioxolan-2-yl)-3-oxohexanoate
SMILESCOC(=O)CC(=O)CCCC1(C)OCCO1
InChIInChI=1S/C11H18O5/c1-11(15-6-7-16-11)5-3-4-9(12)8-10(13)14-2/h3-8H2,1-2H3
InChIKeyFTRYHNCOUFNTID-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.05
Rot. Bonds6

About methyl 6-(2-methyl-1,3-dioxolan-2-yl)-3-oxohexanoate

methyl 6-(2-methyl-1,3-dioxolan-2-yl)-3-oxohexanoate (PubChem CID 11447557) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is methyl 6-(2-methyl-1,3-dioxolan-2-yl)-3-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-(2-methyl-1,3-dioxolan-2-yl)-3-oxohexanoate
PubChem CID11447557
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namemethyl 6-(2-methyl-1,3-dioxolan-2-yl)-3-oxohexanoate
SMILESCOC(=O)CC(=O)CCCC1(C)OCCO1
InChIInChI=1S/C11H18O5/c1-11(15-6-7-16-11)5-3-4-9(12)8-10(13)14-2/h3-8H2,1-2H3
InChIKeyFTRYHNCOUFNTID-UHFFFAOYSA-N
XLogP1.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-methyl-1,3-dioxolan-2-yl)-3-oxohexanoate?
The IUPAC name of methyl 6-(2-methyl-1,3-dioxolan-2-yl)-3-oxohexanoate (CID 11447557) is methyl 6-(2-methyl-1,3-dioxolan-2-yl)-3-oxohexanoate.
What is the SMILES notation for methyl 6-(2-methyl-1,3-dioxolan-2-yl)-3-oxohexanoate?
The canonical SMILES for methyl 6-(2-methyl-1,3-dioxolan-2-yl)-3-oxohexanoate is COC(=O)CC(=O)CCCC1(C)OCCO1.
What is the InChIKey of methyl 6-(2-methyl-1,3-dioxolan-2-yl)-3-oxohexanoate?
The InChIKey is FTRYHNCOUFNTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-11(15-6-7-16-11)5-3-4-9(12)8-10(13)14-2/h3-8H2,1-2H3.
What are the key properties of methyl 6-(2-methyl-1,3-dioxolan-2-yl)-3-oxohexanoate?
methyl 6-(2-methyl-1,3-dioxolan-2-yl)-3-oxohexanoate has a molecular weight of 230.26 g/mol, XLogP of 1.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-methyl-1,3-dioxolan-2-yl)-3-oxohexanoate is sourced from PubChem (CID 11447557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).