(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-methyl-4-oxohexanoate

C12H16O6 — CID 164737996

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-methyl-4-oxohexanoate
SMILESCc1oc(=O)oc1COC(=O)CCC(=O)C(C)C
InChIInChI=1S/C12H16O6/c1-7(2)9(13)4-5-11(14)16-6-10-8(3)17-12(15)18-10/h7H,4-6H2,1-3H3
InChIKeyKARFWQZCKXIBMI-UHFFFAOYSA-N
MW256.25 g/mol
LogP1.59
Rot. Bonds6

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-methyl-4-oxohexanoate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-methyl-4-oxohexanoate (PubChem CID 164737996) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-methyl-4-oxohexanoate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-methyl-4-oxohexanoate
PubChem CID164737996
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-methyl-4-oxohexanoate
SMILESCc1oc(=O)oc1COC(=O)CCC(=O)C(C)C
InChIInChI=1S/C12H16O6/c1-7(2)9(13)4-5-11(14)16-6-10-8(3)17-12(15)18-10/h7H,4-6H2,1-3H3
InChIKeyKARFWQZCKXIBMI-UHFFFAOYSA-N
XLogP1.59
TPSA86.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-methyl-4-oxohexanoate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-methyl-4-oxohexanoate (CID 164737996) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-methyl-4-oxohexanoate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-methyl-4-oxohexanoate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-methyl-4-oxohexanoate is Cc1oc(=O)oc1COC(=O)CCC(=O)C(C)C.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-methyl-4-oxohexanoate?
The InChIKey is KARFWQZCKXIBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-7(2)9(13)4-5-11(14)16-6-10-8(3)17-12(15)18-10/h7H,4-6H2,1-3H3.
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-methyl-4-oxohexanoate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-methyl-4-oxohexanoate has a molecular weight of 256.25 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-methyl-4-oxohexanoate is sourced from PubChem (CID 164737996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).