(2,3-dimethyl-5-oxooxolan-3-yl) 2-methylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2-methylbutanoate;(3,5,5-trimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate

C45H74O16 — CID 157237708

IUPAC(2,3-dimethyl-5-oxooxolan-3-yl) 2-methylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2-methylbutanoate;(3,5,5-trimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)CC(C)(C)OC1=O.CCC(C)(C)C(=O)OC1CC(=O)OC1C.CCC(C)C(=O)OC1(C)CC(=O)OC1C.CCC(C)C(=O)OC1CC(=O)OC1C
InChIInChI=1S/C13H22O4.2C11H18O4.C10H16O4/c1-7-11(2,3)9(14)17-13(6)8-12(4,5)16-10(13)15;1-5-11(3,4)10(13)15-8-6-9(12)14-7(8)2;1-5-7(2)10(13)15-11(4)6-9(12)14-8(11)3;1-4-6(2)10(12)14-8-5-9(11)13-7(8)3/h7-8H2,1-6H3;2*7-8H,5-6H2,1-4H3;6-8H,4-5H2,1-3H3
InChIKeyAUVHSWZGGIEFMR-UHFFFAOYSA-N
MW871.07 g/mol
LogP7.07
Rot. Bonds12

About (2,3-dimethyl-5-oxooxolan-3-yl) 2-methylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2-methylbutanoate;(3,5,5-trimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate

(2,3-dimethyl-5-oxooxolan-3-yl) 2-methylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2-methylbutanoate;(3,5,5-trimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 157237708) has the molecular formula C45H74O16 and a molecular weight of 871.07 g/mol. Its IUPAC name is (2,3-dimethyl-5-oxooxolan-3-yl) 2-methylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2-methylbutanoate;(3,5,5-trimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2,3-dimethyl-5-oxooxolan-3-yl) 2-methylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2-methylbutanoate;(3,5,5-trimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate
PubChem CID157237708
Molecular FormulaC45H74O16
Molecular Weight871.07 g/mol
Exact Mass870.50
IUPAC Name(2,3-dimethyl-5-oxooxolan-3-yl) 2-methylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2-methylbutanoate;(3,5,5-trimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)CC(C)(C)OC1=O.CCC(C)(C)C(=O)OC1CC(=O)OC1C.CCC(C)C(=O)OC1(C)CC(=O)OC1C.CCC(C)C(=O)OC1CC(=O)OC1C
InChIInChI=1S/C13H22O4.2C11H18O4.C10H16O4/c1-7-11(2,3)9(14)17-13(6)8-12(4,5)16-10(13)15;1-5-11(3,4)10(13)15-8-6-9(12)14-7(8)2;1-5-7(2)10(13)15-11(4)6-9(12)14-8(11)3;1-4-6(2)10(12)14-8-5-9(11)13-7(8)3/h7-8H2,1-6H3;2*7-8H,5-6H2,1-4H3;6-8H,4-5H2,1-3H3
InChIKeyAUVHSWZGGIEFMR-UHFFFAOYSA-N
XLogP7.07
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.07
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2,3-dimethyl-5-oxooxolan-3-yl) 2-methylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2-methylbutanoate;(3,5,5-trimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

(2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2-dimethyl-5-oxooxolan-3-yl) 2-methylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2-methylbutanoate
CID 161265012
(3-methyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-methyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3,5,5-trimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 90921748
(3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate
CID 118546530
(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-2-oxooxolan-3-yl) 2-methylbutanoate;(3-methyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-methyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3-methyl-2-oxooxolan-3-yl) 2-methylbutanoate;(5-methyl-2-oxooxolan-3-yl) 2-methylbutanoate
CID 158714532
(3-ethyl-2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 118546509
(2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 90936683
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 66658880
(2-methyl-5-oxooxolan-3-yl) 4,4-dimethylhexanoate
CID 71189001
(2-ethyl-2-adamantyl) 2-methylbutanoate;methane;(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate
CID 165074525
1-O-[2-(3-hydroxy-1-adamantyl)propan-2-yl] 5-O-(3,5,5-trimethyl-2-oxooxolan-3-yl) 2-ethyl-4-methylpentanedioate;methane
CID 159112205
3,3-dimethyloxolan-2-one;(2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;methane;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;3,3,5,5-tetramethyloxolan-2-one;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 160915397
[(2S,3R,4R)-2,3-dimethyl-6-oxooxan-4-yl]methyl (2R)-2-methylbutanoate
CID 162819117

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-5-oxooxolan-3-yl) 2-methylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2-methylbutanoate;(3,5,5-trimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The IUPAC name of (2,3-dimethyl-5-oxooxolan-3-yl) 2-methylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2-methylbutanoate;(3,5,5-trimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 157237708) is (2,3-dimethyl-5-oxooxolan-3-yl) 2-methylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2-methylbutanoate;(3,5,5-trimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (2,3-dimethyl-5-oxooxolan-3-yl) 2-methylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2-methylbutanoate;(3,5,5-trimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (2,3-dimethyl-5-oxooxolan-3-yl) 2-methylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2-methylbutanoate;(3,5,5-trimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)CC(C)(C)OC1=O.CCC(C)(C)C(=O)OC1CC(=O)OC1C.CCC(C)C(=O)OC1(C)CC(=O)OC1C.CCC(C)C(=O)OC1CC(=O)OC1C.
What is the InChIKey of (2,3-dimethyl-5-oxooxolan-3-yl) 2-methylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2-methylbutanoate;(3,5,5-trimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The InChIKey is AUVHSWZGGIEFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4.2C11H18O4.C10H16O4/c1-7-11(2,3)9(14)17-13(6)8-12(4,5)16-10(13)15;1-5-11(3,4)10(13)15-8-6-9(12)14-7(8)2;1-5-7(2)10(13)15-11(4)6-9(12)14-8(11)3;1-4-6(2)10(12)14-8-5-9(11)13-7(8)3/h7-8H2,1-6H3;2*7-8H,5-6H2,1-4H3;6-8H,4-5H2,1-3H3.
What are the key properties of (2,3-dimethyl-5-oxooxolan-3-yl) 2-methylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2-methylbutanoate;(3,5,5-trimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
(2,3-dimethyl-5-oxooxolan-3-yl) 2-methylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2-methylbutanoate;(3,5,5-trimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 871.07 g/mol, XLogP of 7.07, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-5-oxooxolan-3-yl) 2-methylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2-methylbutanoate;(3,5,5-trimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 157237708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).