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

C11H18O4 — CID 25265902

IUPACmethyl 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESC=C[C@H]1OC(C)(C)O[C@H]1CCC(=O)OC
InChIInChI=1S/C11H18O4/c1-5-8-9(6-7-10(12)13-4)15-11(2,3)14-8/h5,8-9H,1,6-7H2,2-4H3/t8-,9+/m1/s1
InChIKeyLONGKTVORKRSBO-BDAKNGLRSA-N
MW214.26 g/mol
LogP1.65
Rot. Bonds4

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

methyl 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (PubChem CID 25265902) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
PubChem CID25265902
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namemethyl 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESC=C[C@H]1OC(C)(C)O[C@H]1CCC(=O)OC
InChIInChI=1S/C11H18O4/c1-5-8-9(6-7-10(12)13-4)15-11(2,3)14-8/h5,8-9H,1,6-7H2,2-4H3/t8-,9+/m1/s1
InChIKeyLONGKTVORKRSBO-BDAKNGLRSA-N
XLogP1.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.65
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 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The IUPAC name of methyl 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (CID 25265902) is methyl 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.
What is the SMILES notation for methyl 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The canonical SMILES for methyl 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is C=C[C@H]1OC(C)(C)O[C@H]1CCC(=O)OC.
What is the InChIKey of methyl 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The InChIKey is LONGKTVORKRSBO-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-8-9(6-7-10(12)13-4)15-11(2,3)14-8/h5,8-9H,1,6-7H2,2-4H3/t8-,9+/m1/s1.
What are the key properties of methyl 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
methyl 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate has a molecular weight of 214.26 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 25265902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).