(2-oxooxolan-3-yl) 2-(2,2-dimethylbutanoyloxy)-2-ethylbutanoate

C16H26O6 — CID 20686246

IUPAC(2-oxooxolan-3-yl) 2-(2,2-dimethylbutanoyloxy)-2-ethylbutanoate
SMILESCCC(C)(C)C(=O)OC(CC)(CC)C(=O)OC1CCOC1=O
InChIInChI=1S/C16H26O6/c1-6-15(4,5)13(18)22-16(7-2,8-3)14(19)21-11-9-10-20-12(11)17/h11H,6-10H2,1-5H3
InChIKeyCWAVHGHGBMJMBB-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.38
Rot. Bonds7

About (2-oxooxolan-3-yl) 2-(2,2-dimethylbutanoyloxy)-2-ethylbutanoate

(2-oxooxolan-3-yl) 2-(2,2-dimethylbutanoyloxy)-2-ethylbutanoate (PubChem CID 20686246) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 2-(2,2-dimethylbutanoyloxy)-2-ethylbutanoate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 2-(2,2-dimethylbutanoyloxy)-2-ethylbutanoate
PubChem CID20686246
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name(2-oxooxolan-3-yl) 2-(2,2-dimethylbutanoyloxy)-2-ethylbutanoate
SMILESCCC(C)(C)C(=O)OC(CC)(CC)C(=O)OC1CCOC1=O
InChIInChI=1S/C16H26O6/c1-6-15(4,5)13(18)22-16(7-2,8-3)14(19)21-11-9-10-20-12(11)17/h11H,6-10H2,1-5H3
InChIKeyCWAVHGHGBMJMBB-UHFFFAOYSA-N
XLogP2.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

0-Acetylpantolactone
CID 193092
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] butanoate
CID 13848056
(3R)-3-Methoxy-4,4-dimethyloxolan-2-one
CID 13407496
(2-Oxooxolan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 123515196
[2-Oxo-2-(2-oxooxolan-3-yl)oxyethyl] 2-fluoro-2,3,3-trimethylbutanoate
CID 145553938
(2-Oxooxolan-3-yl) 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 2,2-dimethylbutanoate
CID 161531488
(3S)-3-methoxy-4,4-dimethyloxolan-2-one
CID 13407497
[(3S)-4,4-dimethyl-2-oxooxolan-3-yl] 2-oxoacetate
CID 135086566
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-fluoroacetate
CID 12013542
[(3S)-4,4-dimethyl-2-oxooxolan-3-yl] 2-fluoroacetate
CID 102572845
1-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-O-methyl 2-methylbutanedioate
CID 102191168
(4,4-Dimethyl-2-oxooxolan-3-yl) acetate
CID 10313312

Frequently Asked Questions

What is the IUPAC name of (2-oxooxolan-3-yl) 2-(2,2-dimethylbutanoyloxy)-2-ethylbutanoate?
The IUPAC name of (2-oxooxolan-3-yl) 2-(2,2-dimethylbutanoyloxy)-2-ethylbutanoate (CID 20686246) is (2-oxooxolan-3-yl) 2-(2,2-dimethylbutanoyloxy)-2-ethylbutanoate.
What is the SMILES notation for (2-oxooxolan-3-yl) 2-(2,2-dimethylbutanoyloxy)-2-ethylbutanoate?
The canonical SMILES for (2-oxooxolan-3-yl) 2-(2,2-dimethylbutanoyloxy)-2-ethylbutanoate is CCC(C)(C)C(=O)OC(CC)(CC)C(=O)OC1CCOC1=O.
What is the InChIKey of (2-oxooxolan-3-yl) 2-(2,2-dimethylbutanoyloxy)-2-ethylbutanoate?
The InChIKey is CWAVHGHGBMJMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6/c1-6-15(4,5)13(18)22-16(7-2,8-3)14(19)21-11-9-10-20-12(11)17/h11H,6-10H2,1-5H3.
What are the key properties of (2-oxooxolan-3-yl) 2-(2,2-dimethylbutanoyloxy)-2-ethylbutanoate?
(2-oxooxolan-3-yl) 2-(2,2-dimethylbutanoyloxy)-2-ethylbutanoate has a molecular weight of 314.38 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 2-(2,2-dimethylbutanoyloxy)-2-ethylbutanoate is sourced from PubChem (CID 20686246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).