(1-methoxy-5-methyl-4-oxoheptan-2-yl) acetate

C11H20O4 — CID 87698816

IUPAC(1-methoxy-5-methyl-4-oxoheptan-2-yl) acetate
SMILESCCC(C)C(=O)CC(COC)OC(C)=O
InChIInChI=1S/C11H20O4/c1-5-8(2)11(13)6-10(7-14-4)15-9(3)12/h8,10H,5-7H2,1-4H3
InChIKeyVJWIJUOLMSTVRD-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.57
Rot. Bonds7

About (1-methoxy-5-methyl-4-oxoheptan-2-yl) acetate

(1-methoxy-5-methyl-4-oxoheptan-2-yl) acetate (PubChem CID 87698816) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is (1-methoxy-5-methyl-4-oxoheptan-2-yl) acetate.

Molecular Properties

Compound Name(1-methoxy-5-methyl-4-oxoheptan-2-yl) acetate
PubChem CID87698816
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name(1-methoxy-5-methyl-4-oxoheptan-2-yl) acetate
SMILESCCC(C)C(=O)CC(COC)OC(C)=O
InChIInChI=1S/C11H20O4/c1-5-8(2)11(13)6-10(7-14-4)15-9(3)12/h8,10H,5-7H2,1-4H3
InChIKeyVJWIJUOLMSTVRD-UHFFFAOYSA-N
XLogP1.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(+)-Blastmycinone
CID 10999679
[(2S,3R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate
CID 139265288
3-Methyl-butyric acid, 4-butyl-2-methyl-5-oxotetrahydrofuran-3-yl ester
CID 559064
[(2R,3S,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate
CID 9992586
[(2R,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate
CID 10801075
[(2S,3S,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate
CID 21575660
[(2S,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate
CID 163024625
Methyl 2-acetyl-4-(2-methoxyethoxy)pentanoate
CID 15595378
Methyl 6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-methyl-3-oxohexanoate
CID 21022620
[2-Methoxy-1-(2-oxocyclohexyl)ethyl] acetate
CID 21522575
Propan-2-yl 2-(oxane-4-carbonyl)butanoate
CID 23144042
7,8-Dimethyl-1,6-dioxacyclododecane-2,5-dione
CID 57044956

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-5-methyl-4-oxoheptan-2-yl) acetate?
The IUPAC name of (1-methoxy-5-methyl-4-oxoheptan-2-yl) acetate (CID 87698816) is (1-methoxy-5-methyl-4-oxoheptan-2-yl) acetate.
What is the SMILES notation for (1-methoxy-5-methyl-4-oxoheptan-2-yl) acetate?
The canonical SMILES for (1-methoxy-5-methyl-4-oxoheptan-2-yl) acetate is CCC(C)C(=O)CC(COC)OC(C)=O.
What is the InChIKey of (1-methoxy-5-methyl-4-oxoheptan-2-yl) acetate?
The InChIKey is VJWIJUOLMSTVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-5-8(2)11(13)6-10(7-14-4)15-9(3)12/h8,10H,5-7H2,1-4H3.
What are the key properties of (1-methoxy-5-methyl-4-oxoheptan-2-yl) acetate?
(1-methoxy-5-methyl-4-oxoheptan-2-yl) acetate has a molecular weight of 216.28 g/mol, XLogP of 1.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-5-methyl-4-oxoheptan-2-yl) acetate is sourced from PubChem (CID 87698816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).