methyl 5-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]pentanoate

C13H22O5 — CID 101336635

IUPACmethyl 5-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]pentanoate
SMILESCOC(=O)CCCC[C@@H]1O[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C13H22O5/c1-13(2,3)12-17-9(11(15)18-12)7-5-6-8-10(14)16-4/h9,12H,5-8H2,1-4H3/t9-,12-/m0/s1
InChIKeyVGYJQCQJVJEFSH-CABZTGNLSA-N
MW258.31 g/mol
LogP2.03
Rot. Bonds5

About methyl 5-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]pentanoate

methyl 5-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]pentanoate (PubChem CID 101336635) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is methyl 5-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]pentanoate
PubChem CID101336635
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Namemethyl 5-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]pentanoate
SMILESCOC(=O)CCCC[C@@H]1O[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C13H22O5/c1-13(2,3)12-17-9(11(15)18-12)7-5-6-8-10(14)16-4/h9,12H,5-8H2,1-4H3/t9-,12-/m0/s1
InChIKeyVGYJQCQJVJEFSH-CABZTGNLSA-N
XLogP2.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]pentanoate with MolForge

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Related Compounds

2-t-Butyl-5-propyl-[1,3]dioxolan-4-one
CID 545784
(2S,5S)-2-tert-butyl-5-(cyclohexylmethyl)-1,3-dioxolan-4-one
CID 101336634
1,3-Dioxolan-4-one, 2-(1,1-dimethylethyl)-5-heptyl-5-methyl
CID 588520
Ethyl 6-(1,3-dioxolan-2-yl)hexanoate
CID 12956804
Ethyl 7-(1,3-dioxolan-2-yl)heptanoate
CID 12956805
Methyl 2-(methoxymethoxy)heptanoate
CID 14639861
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl heptanoate
CID 78064357
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptanoate
CID 102354912
1,3-Dioxolan-4-one, 2-t-butyl-5-methyl-5-(4,4-dimethoxypentyl)-
CID 538301
Butanoic acid, 4-[2-(1,1-dimethylethyl)-5-oxo-1,3-dioxolan-4-yl]-, methyl ester
CID 567513
Methyl 11-(1,3-dioxolan-2-yl)undecanoate
CID 10635929
5-Methyl-2-nonyl-1,3-dioxolan-4-one
CID 12189825

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]pentanoate?
The IUPAC name of methyl 5-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]pentanoate (CID 101336635) is methyl 5-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]pentanoate.
What is the SMILES notation for methyl 5-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]pentanoate?
The canonical SMILES for methyl 5-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]pentanoate is COC(=O)CCCC[C@@H]1O[C@H](C(C)(C)C)OC1=O.
What is the InChIKey of methyl 5-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]pentanoate?
The InChIKey is VGYJQCQJVJEFSH-CABZTGNLSA-N. The full InChI is InChI=1S/C13H22O5/c1-13(2,3)12-17-9(11(15)18-12)7-5-6-8-10(14)16-4/h9,12H,5-8H2,1-4H3/t9-,12-/m0/s1.
What are the key properties of methyl 5-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]pentanoate?
methyl 5-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]pentanoate has a molecular weight of 258.31 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]pentanoate is sourced from PubChem (CID 101336635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).