methyl (4S,5R)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C11H18O4 — CID 124672227

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

About methyl (4S,5R)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate

methyl (4S,5R)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 124672227) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl (4S,5R)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID124672227
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namemethyl (4S,5R)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESC=CCC[C@H]1OC(C)(C)O[C@@H]1C(=O)OC
InChIInChI=1S/C11H18O4/c1-5-6-7-8-9(10(12)13-4)15-11(2,3)14-8/h5,8-9H,1,6-7H2,2-4H3/t8-,9+/m1/s1
InChIKeyLJIFGKIWTWRNFN-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'}

Analyze methyl (4S,5R)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate with MolForge

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Related Compounds

(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carboxylic Acid
CID 11458116
methyl (4S,5R)-4-allyl-5-((S)-sec-butyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11010584
[(2R)-but-3-en-2-yl] 2-(2-pent-4-enyl-1,3-dioxolan-2-yl)acetate
CID 11128865
Ethyl 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetate
CID 14545747
2-(2-But-3-enyl-1,3-dioxolan-2-yl)acetic acid
CID 14545748
Methyl 2-(2-pent-4-enyl-1,3-dioxolan-2-yl)acetate
CID 85667171
methyl (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 102195926
2-O-(1-ethoxy-1-oxohept-6-en-2-yl) 1-O-methyl oxalate
CID 166442044
(s)-1-(2,2-Dimethyl-1,3-dioxolan-4-yl)pent-4-en-1-one
CID 176452963
methyl (4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10353186
[(2R)-pent-4-en-2-yl] (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate
CID 11359823
(2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylic acid
CID 11414652

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4S,5R)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 124672227) is methyl (4S,5R)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4S,5R)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4S,5R)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate is C=CCC[C@H]1OC(C)(C)O[C@@H]1C(=O)OC.
What is the InChIKey of methyl (4S,5R)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is LJIFGKIWTWRNFN-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-6-7-8-9(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 (4S,5R)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (4S,5R)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate 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 (4S,5R)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 124672227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).