(10-methyl-2,4-dioxooxecan-6-yl) acetate

C12H18O5 — CID 134855663

IUPAC(10-methyl-2,4-dioxooxecan-6-yl) acetate
SMILESCC(=O)OC1CCCC(C)OC(=O)CC(=O)C1
InChIInChI=1S/C12H18O5/c1-8-4-3-5-11(17-9(2)13)6-10(14)7-12(15)16-8/h8,11H,3-7H2,1-2H3
InChIKeyDTDSUMOHYGQIHG-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.38
Rot. Bonds1

About (10-methyl-2,4-dioxooxecan-6-yl) acetate

(10-methyl-2,4-dioxooxecan-6-yl) acetate (PubChem CID 134855663) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (10-methyl-2,4-dioxooxecan-6-yl) acetate.

Molecular Properties

Compound Name(10-methyl-2,4-dioxooxecan-6-yl) acetate
PubChem CID134855663
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(10-methyl-2,4-dioxooxecan-6-yl) acetate
SMILESCC(=O)OC1CCCC(C)OC(=O)CC(=O)C1
InChIInChI=1S/C12H18O5/c1-8-4-3-5-11(17-9(2)13)6-10(14)7-12(15)16-8/h8,11H,3-7H2,1-2H3
InChIKeyDTDSUMOHYGQIHG-UHFFFAOYSA-N
XLogP1.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.38
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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Related Compounds

Ethyl 5-acetoxyoctanoate
CID 118225
Decarestrictine J
CID 10081493
Octanoic acid, 5-(acetyloxy)-, methyl ester
CID 539496
Decarestrictine E
CID 10059646
Decarestrictine G
CID 10104733
(1S,3R,9S,10S)-9-methoxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione
CID 23327723
(1S,3R,9R,10R)-9-methoxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione
CID 101635651
Methyl 5-acetyloxydecanoate
CID 102491421
Methyl 5-acetyloxydodecanoate
CID 140045952
Methyl 7-(2,2-dimethylpropanoyloxy)-3-oxo-nonanoate
CID 508466
10-Methyloxecane-2,4-dione
CID 12514835
Methyl (5r)-5-hydroxy-3-oxodecanoate
CID 66552453

Frequently Asked Questions

What is the IUPAC name of (10-methyl-2,4-dioxooxecan-6-yl) acetate?
The IUPAC name of (10-methyl-2,4-dioxooxecan-6-yl) acetate (CID 134855663) is (10-methyl-2,4-dioxooxecan-6-yl) acetate.
What is the SMILES notation for (10-methyl-2,4-dioxooxecan-6-yl) acetate?
The canonical SMILES for (10-methyl-2,4-dioxooxecan-6-yl) acetate is CC(=O)OC1CCCC(C)OC(=O)CC(=O)C1.
What is the InChIKey of (10-methyl-2,4-dioxooxecan-6-yl) acetate?
The InChIKey is DTDSUMOHYGQIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-8-4-3-5-11(17-9(2)13)6-10(14)7-12(15)16-8/h8,11H,3-7H2,1-2H3.
What are the key properties of (10-methyl-2,4-dioxooxecan-6-yl) acetate?
(10-methyl-2,4-dioxooxecan-6-yl) acetate has a molecular weight of 242.27 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10-methyl-2,4-dioxooxecan-6-yl) acetate is sourced from PubChem (CID 134855663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).