methyl 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)butanoate

C12H20O5 — CID 567513

IUPACmethyl 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)butanoate
SMILESCOC(=O)CCCC1OC(C(C)(C)C)OC1=O
InChIInChI=1S/C12H20O5/c1-12(2,3)11-16-8(10(14)17-11)6-5-7-9(13)15-4/h8,11H,5-7H2,1-4H3
InChIKeyNXVSWBVDRZYYGA-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.64
Rot. Bonds4

About methyl 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)butanoate

methyl 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)butanoate (PubChem CID 567513) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)butanoate
PubChem CID567513
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Namemethyl 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)butanoate
SMILESCOC(=O)CCCC1OC(C(C)(C)C)OC1=O
InChIInChI=1S/C12H20O5/c1-12(2,3)11-16-8(10(14)17-11)6-5-7-9(13)15-4/h8,11H,5-7H2,1-4H3
InChIKeyNXVSWBVDRZYYGA-UHFFFAOYSA-N
XLogP1.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-Furandicarboxylic acid, tetrahydro-, dimethyl ester
CID 568148
Methyl 2-methyl-1,3-dioxolane-2-butanoate
CID 3310317
5-Ethyl-2-methoxy-tetrahydro-furan-2-carboxylic acid methyl ester
CID 13052824
Methyl(methyl-2,3,4-tri-O-acetylbetad-galactofuranosid)uronate
CID 6420440
ethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 14895292
Ethyl 4-(2-methyl-1,3-dioxolan-2-yl)butanoate
CID 11229436
dimethyl (2R,5S)-oxolane-2,5-dicarboxylate
CID 12948926
Methyl 5-(acetyloxymethyl)oxolane-2-carboxylate
CID 14197301
Methyl4-(2,2-dimethyl-1,3-dioxolan-4-yl)butanoate
CID 14636363
methyl 4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 14636364
Tert-butyl 4-(2-methyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate
CID 19761823
Tert-butyl 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate
CID 19761824

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)butanoate?
The IUPAC name of methyl 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)butanoate (CID 567513) is methyl 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)butanoate.
What is the SMILES notation for methyl 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)butanoate?
The canonical SMILES for methyl 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)butanoate is COC(=O)CCCC1OC(C(C)(C)C)OC1=O.
What is the InChIKey of methyl 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)butanoate?
The InChIKey is NXVSWBVDRZYYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-12(2,3)11-16-8(10(14)17-11)6-5-7-9(13)15-4/h8,11H,5-7H2,1-4H3.
What are the key properties of methyl 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)butanoate?
methyl 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)butanoate has a molecular weight of 244.29 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)butanoate is sourced from PubChem (CID 567513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).