(2-oxooxolan-3-yl) 2,4-dimethylhexanoate

C12H20O4 — CID 123150141

IUPAC(2-oxooxolan-3-yl) 2,4-dimethylhexanoate
SMILESCCC(C)CC(C)C(=O)OC1CCOC1=O
InChIInChI=1S/C12H20O4/c1-4-8(2)7-9(3)11(13)16-10-5-6-15-12(10)14/h8-10H,4-7H2,1-3H3
InChIKeyBFNBTMJAVSETDL-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.92
Rot. Bonds5

About (2-oxooxolan-3-yl) 2,4-dimethylhexanoate

(2-oxooxolan-3-yl) 2,4-dimethylhexanoate (PubChem CID 123150141) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 2,4-dimethylhexanoate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 2,4-dimethylhexanoate
PubChem CID123150141
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(2-oxooxolan-3-yl) 2,4-dimethylhexanoate
SMILESCCC(C)CC(C)C(=O)OC1CCOC1=O
InChIInChI=1S/C12H20O4/c1-4-8(2)7-9(3)11(13)16-10-5-6-15-12(10)14/h8-10H,4-7H2,1-3H3
InChIKeyBFNBTMJAVSETDL-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-oxooxolan-3-yl) 3,3,3-trifluoro-2-methylpropanoate
CID 58225852
(2-oxooxolan-3-yl) 2,3-dimethyl-2-propylpentanoate
CID 163604327
(2-oxooxolan-3-yl) 2-(aminomethyl)-4-hydroxybutanoate
CID 68636418
[(3S)-2-oxooxolan-3-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408568
3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonic acid
CID 90246285
1-O-(3-hydroxy-1-adamantyl) 5-O-(2-oxooxolan-3-yl) 4-[2-ethyl-4-(2-methyl-2-adamantyl)-3-oxobutyl]-2-methylpentanedioate
CID 164708126
3-prop-1-en-2-yloxyoxolan-2-one
CID 145146780
ethane;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
CID 143365262
[(3S)-2-oxooxolan-3-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848057
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylbutanoate
CID 91298843
(2-oxooxolan-3-yl) 3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoate
CID 58611602
(2-oxooxolan-3-yl) 2-ethyl-2,4,4-trimethylpentanoate
CID 146917504

Frequently Asked Questions

What is the IUPAC name of (2-oxooxolan-3-yl) 2,4-dimethylhexanoate?
The IUPAC name of (2-oxooxolan-3-yl) 2,4-dimethylhexanoate (CID 123150141) is (2-oxooxolan-3-yl) 2,4-dimethylhexanoate.
What is the SMILES notation for (2-oxooxolan-3-yl) 2,4-dimethylhexanoate?
The canonical SMILES for (2-oxooxolan-3-yl) 2,4-dimethylhexanoate is CCC(C)CC(C)C(=O)OC1CCOC1=O.
What is the InChIKey of (2-oxooxolan-3-yl) 2,4-dimethylhexanoate?
The InChIKey is BFNBTMJAVSETDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-8(2)7-9(3)11(13)16-10-5-6-15-12(10)14/h8-10H,4-7H2,1-3H3.
What are the key properties of (2-oxooxolan-3-yl) 2,4-dimethylhexanoate?
(2-oxooxolan-3-yl) 2,4-dimethylhexanoate has a molecular weight of 228.29 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 2,4-dimethylhexanoate is sourced from PubChem (CID 123150141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).