(2,2-dimethyl-7-oxooxepan-3-yl) 2-methylbutanoate

C13H22O4 — CID 59450428

IUPAC(2,2-dimethyl-7-oxooxepan-3-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CCCC(=O)OC1(C)C
InChIInChI=1S/C13H22O4/c1-5-9(2)12(15)16-10-7-6-8-11(14)17-13(10,3)4/h9-10H,5-8H2,1-4H3
InChIKeyWLLQEIONJDVTAG-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.45
Rot. Bonds3

About (2,2-dimethyl-7-oxooxepan-3-yl) 2-methylbutanoate

(2,2-dimethyl-7-oxooxepan-3-yl) 2-methylbutanoate (PubChem CID 59450428) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (2,2-dimethyl-7-oxooxepan-3-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(2,2-dimethyl-7-oxooxepan-3-yl) 2-methylbutanoate
PubChem CID59450428
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(2,2-dimethyl-7-oxooxepan-3-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CCCC(=O)OC1(C)C
InChIInChI=1S/C13H22O4/c1-5-9(2)12(15)16-10-7-6-8-11(14)17-13(10,3)4/h9-10H,5-8H2,1-4H3
InChIKeyWLLQEIONJDVTAG-UHFFFAOYSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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
Tert-butyl 5-acetyloxyheptanoate
CID 11010195
CID 11481278
CID 11481278
[(3S)-2,2-dimethyl-7-oxooxepan-3-yl] acetate
CID 13939281
(4aR,6R,9aS)-6-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepin-2-one
CID 72974117
(2-Methyl-6-oxo-2-propyloxepan-3-yl) acetate
CID 12813221
(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

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-7-oxooxepan-3-yl) 2-methylbutanoate?
The IUPAC name of (2,2-dimethyl-7-oxooxepan-3-yl) 2-methylbutanoate (CID 59450428) is (2,2-dimethyl-7-oxooxepan-3-yl) 2-methylbutanoate.
What is the SMILES notation for (2,2-dimethyl-7-oxooxepan-3-yl) 2-methylbutanoate?
The canonical SMILES for (2,2-dimethyl-7-oxooxepan-3-yl) 2-methylbutanoate is CCC(C)C(=O)OC1CCCC(=O)OC1(C)C.
What is the InChIKey of (2,2-dimethyl-7-oxooxepan-3-yl) 2-methylbutanoate?
The InChIKey is WLLQEIONJDVTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-9(2)12(15)16-10-7-6-8-11(14)17-13(10,3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of (2,2-dimethyl-7-oxooxepan-3-yl) 2-methylbutanoate?
(2,2-dimethyl-7-oxooxepan-3-yl) 2-methylbutanoate has a molecular weight of 242.31 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-7-oxooxepan-3-yl) 2-methylbutanoate is sourced from PubChem (CID 59450428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).