methyl 4-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate

C12H20O4 — CID 102475808

IUPACmethyl 4-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
SMILESC=C[C@H]1OC(C)(C)O[C@H]1CCCC(=O)OC
InChIInChI=1S/C12H20O4/c1-5-9-10(16-12(2,3)15-9)7-6-8-11(13)14-4/h5,9-10H,1,6-8H2,2-4H3/t9-,10+/m1/s1
InChIKeyZEBMHIUXGMBWHT-ZJUUUORDSA-N
MW228.29 g/mol
LogP2.04
Rot. Bonds5

About methyl 4-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate

methyl 4-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate (PubChem CID 102475808) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 4-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
PubChem CID102475808
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl 4-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
SMILESC=C[C@H]1OC(C)(C)O[C@H]1CCCC(=O)OC
InChIInChI=1S/C12H20O4/c1-5-9-10(16-12(2,3)15-9)7-6-8-11(13)14-4/h5,9-10H,1,6-8H2,2-4H3/t9-,10+/m1/s1
InChIKeyZEBMHIUXGMBWHT-ZJUUUORDSA-N
XLogP2.04
TPSA44.76 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 ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
The IUPAC name of methyl 4-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate (CID 102475808) is methyl 4-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate.
What is the SMILES notation for methyl 4-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
The canonical SMILES for methyl 4-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate is C=C[C@H]1OC(C)(C)O[C@H]1CCCC(=O)OC.
What is the InChIKey of methyl 4-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
The InChIKey is ZEBMHIUXGMBWHT-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-9-10(16-12(2,3)15-9)7-6-8-11(13)14-4/h5,9-10H,1,6-8H2,2-4H3/t9-,10+/m1/s1.
What are the key properties of methyl 4-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
methyl 4-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate has a molecular weight of 228.29 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate is sourced from PubChem (CID 102475808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).