4-[(2R,3R)-2-methyl-4-oxooxolan-3-yl]butyl 2,2-dimethylpropanoate

C14H24O4 — CID 134898117

IUPAC4-[(2R,3R)-2-methyl-4-oxooxolan-3-yl]butyl 2,2-dimethylpropanoate
SMILESC[C@H]1OCC(=O)[C@@H]1CCCCOC(=O)C(C)(C)C
InChIInChI=1S/C14H24O4/c1-10-11(12(15)9-18-10)7-5-6-8-17-13(16)14(2,3)4/h10-11H,5-9H2,1-4H3/t10-,11-/m1/s1
InChIKeyZGHRSJXVAGJBAU-GHMZBOCLSA-N
MW256.34 g/mol
LogP2.35
Rot. Bonds5

About 4-[(2R,3R)-2-methyl-4-oxooxolan-3-yl]butyl 2,2-dimethylpropanoate

4-[(2R,3R)-2-methyl-4-oxooxolan-3-yl]butyl 2,2-dimethylpropanoate (PubChem CID 134898117) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 4-[(2R,3R)-2-methyl-4-oxooxolan-3-yl]butyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name4-[(2R,3R)-2-methyl-4-oxooxolan-3-yl]butyl 2,2-dimethylpropanoate
PubChem CID134898117
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name4-[(2R,3R)-2-methyl-4-oxooxolan-3-yl]butyl 2,2-dimethylpropanoate
SMILESC[C@H]1OCC(=O)[C@@H]1CCCCOC(=O)C(C)(C)C
InChIInChI=1S/C14H24O4/c1-10-11(12(15)9-18-10)7-5-6-8-17-13(16)14(2,3)4/h10-11H,5-9H2,1-4H3/t10-,11-/m1/s1
InChIKeyZGHRSJXVAGJBAU-GHMZBOCLSA-N
XLogP2.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(2R,3R)-2-methyl-4-oxooxolan-3-yl]butyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

2,3-Furandione, dihydro-4-methyl-5-propyl-
CID 112495
5-Ethyl-4-methyloxolane-2,3-dione
CID 10197742
Dihydro-5-isopropyl-4,4-dimethyl-2,3-furandione
CID 13420855
2,4(3H,5H)-Furandione, 3-isopentyl-
CID 568048
3-(6-Ethoxycarbonylhexyl)tetrahydrofuran-2,4-dione
CID 11391207
Dihydro-5-(3-pentyl)-4,4-dimethyl-2,3-furanedione
CID 13420858
Dihydro-5-(2-pentyl)-4,4-dimethyl-2,3-furanedione
CID 13420859
Dihydro-5-(2-pentyl)-4-methyl-4-propyl-2,3-furanedione
CID 13420860
5-(Butan-2-yl)-4-ethyl-4-methyloxolane-2,3-dione
CID 13420863
Ethyl 3-oxo-2-tetrahydro-2-furanylbutanoate
CID 14416095
methyl 2-[(2R,4R)-4,5-dimethyloxolan-2-yl]acetate
CID 134900000
ethyl (5S)-5-[(2S)-2-methylbutyl]-1,3,2-dioxathiolane-4-carboxylate
CID 135039988

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R)-2-methyl-4-oxooxolan-3-yl]butyl 2,2-dimethylpropanoate?
The IUPAC name of 4-[(2R,3R)-2-methyl-4-oxooxolan-3-yl]butyl 2,2-dimethylpropanoate (CID 134898117) is 4-[(2R,3R)-2-methyl-4-oxooxolan-3-yl]butyl 2,2-dimethylpropanoate.
What is the SMILES notation for 4-[(2R,3R)-2-methyl-4-oxooxolan-3-yl]butyl 2,2-dimethylpropanoate?
The canonical SMILES for 4-[(2R,3R)-2-methyl-4-oxooxolan-3-yl]butyl 2,2-dimethylpropanoate is C[C@H]1OCC(=O)[C@@H]1CCCCOC(=O)C(C)(C)C.
What is the InChIKey of 4-[(2R,3R)-2-methyl-4-oxooxolan-3-yl]butyl 2,2-dimethylpropanoate?
The InChIKey is ZGHRSJXVAGJBAU-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H24O4/c1-10-11(12(15)9-18-10)7-5-6-8-17-13(16)14(2,3)4/h10-11H,5-9H2,1-4H3/t10-,11-/m1/s1.
What are the key properties of 4-[(2R,3R)-2-methyl-4-oxooxolan-3-yl]butyl 2,2-dimethylpropanoate?
4-[(2R,3R)-2-methyl-4-oxooxolan-3-yl]butyl 2,2-dimethylpropanoate has a molecular weight of 256.34 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R)-2-methyl-4-oxooxolan-3-yl]butyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134898117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).