(2-methyl-6-oxo-2-propyloxepan-3-yl) acetate

C12H20O4 — CID 12813221

IUPAC(2-methyl-6-oxo-2-propyloxepan-3-yl) acetate
SMILESCCCC1(C)OCC(=O)CCC1OC(C)=O
InChIInChI=1S/C12H20O4/c1-4-7-12(3)11(16-9(2)13)6-5-10(14)8-15-12/h11H,4-8H2,1-3H3
InChIKeyAQLYAGPCJDQFLA-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.86
Rot. Bonds3

About (2-methyl-6-oxo-2-propyloxepan-3-yl) acetate

(2-methyl-6-oxo-2-propyloxepan-3-yl) acetate (PubChem CID 12813221) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (2-methyl-6-oxo-2-propyloxepan-3-yl) acetate.

Molecular Properties

Compound Name(2-methyl-6-oxo-2-propyloxepan-3-yl) acetate
PubChem CID12813221
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(2-methyl-6-oxo-2-propyloxepan-3-yl) acetate
SMILESCCCC1(C)OCC(=O)CCC1OC(C)=O
InChIInChI=1S/C12H20O4/c1-4-7-12(3)11(16-9(2)13)6-5-10(14)8-15-12/h11H,4-8H2,1-3H3
InChIKeyAQLYAGPCJDQFLA-UHFFFAOYSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2S,3R)-3-acetyloxy-2-methyl-6-oxooxepan-2-yl]-2-methylpentanoic acid
CID 44379229
(4aS,9aS)-4a-methyl-4,6,7,8,9,9a-hexahydro-3H-pyrano[3,2-b]oxepin-2-one
CID 387919
4a-methyl-4,6,7,8,9,9a-hexahydro-3H-pyrano[3,2-b]oxepin-2-one
CID 496211
[(1R,3S,4S,8R,10R)-3-methyl-7-oxo-2,9-dioxatricyclo[6.2.1.13,10]dodecan-4-yl] acetate
CID 11974789
[(1R,3R,4S,8R,10R)-3-methyl-7-oxo-2,9-dioxatricyclo[6.2.1.13,10]dodecan-4-yl] acetate
CID 135010245
[(3S)-2,2-dimethyl-7-oxooxepan-3-yl] acetate
CID 13939281
(2-Methyl-6-oxo-2-pentyloxepan-3-yl) acetate
CID 13449390
(2-Ethyl-2-methyl-6-oxooxepan-3-yl) acetate
CID 20439068
(2-Butyl-2-methyl-6-oxooxepan-3-yl) acetate
CID 20439087
(2-Heptyl-2-methyl-6-oxooxepan-3-yl) acetate
CID 20439100
(2-Hexyl-2-methyl-6-oxooxepan-3-yl) acetate
CID 20439104
(6-Butyl-7-oxooxepan-3-yl) 2-methyloxocane-2-carboxylate
CID 54252025

Frequently Asked Questions

What is the IUPAC name of (2-methyl-6-oxo-2-propyloxepan-3-yl) acetate?
The IUPAC name of (2-methyl-6-oxo-2-propyloxepan-3-yl) acetate (CID 12813221) is (2-methyl-6-oxo-2-propyloxepan-3-yl) acetate.
What is the SMILES notation for (2-methyl-6-oxo-2-propyloxepan-3-yl) acetate?
The canonical SMILES for (2-methyl-6-oxo-2-propyloxepan-3-yl) acetate is CCCC1(C)OCC(=O)CCC1OC(C)=O.
What is the InChIKey of (2-methyl-6-oxo-2-propyloxepan-3-yl) acetate?
The InChIKey is AQLYAGPCJDQFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-7-12(3)11(16-9(2)13)6-5-10(14)8-15-12/h11H,4-8H2,1-3H3.
What are the key properties of (2-methyl-6-oxo-2-propyloxepan-3-yl) acetate?
(2-methyl-6-oxo-2-propyloxepan-3-yl) acetate has a molecular weight of 228.29 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-6-oxo-2-propyloxepan-3-yl) acetate is sourced from PubChem (CID 12813221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).