3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl acetate

C12H18O4 — CID 91418679

IUPAC3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl acetate
SMILESC=C[C@H]1OC(C)(C)O[C@H]1C=CCOC(C)=O
InChIInChI=1S/C12H18O4/c1-5-10-11(16-12(3,4)15-10)7-6-8-14-9(2)13/h5-7,10-11H,1,8H2,2-4H3/t10-,11+/m1/s1
InChIKeyJXHZBFXVHOPXKY-MNOVXSKESA-N
MW226.27 g/mol
LogP1.81
Rot. Bonds4

About 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl acetate

3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl acetate (PubChem CID 91418679) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl acetate.

Molecular Properties

Compound Name3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl acetate
PubChem CID91418679
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl acetate
SMILESC=C[C@H]1OC(C)(C)O[C@H]1C=CCOC(C)=O
InChIInChI=1S/C12H18O4/c1-5-10-11(16-12(3,4)15-10)7-6-8-14-9(2)13/h5-7,10-11H,1,8H2,2-4H3/t10-,11+/m1/s1
InChIKeyJXHZBFXVHOPXKY-MNOVXSKESA-N
XLogP1.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.81
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 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl acetate?
The IUPAC name of 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl acetate (CID 91418679) is 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl acetate.
What is the SMILES notation for 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl acetate?
The canonical SMILES for 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl acetate is C=C[C@H]1OC(C)(C)O[C@H]1C=CCOC(C)=O.
What is the InChIKey of 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl acetate?
The InChIKey is JXHZBFXVHOPXKY-MNOVXSKESA-N. The full InChI is InChI=1S/C12H18O4/c1-5-10-11(16-12(3,4)15-10)7-6-8-14-9(2)13/h5-7,10-11H,1,8H2,2-4H3/t10-,11+/m1/s1.
What are the key properties of 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl acetate?
3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl acetate has a molecular weight of 226.27 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl acetate is sourced from PubChem (CID 91418679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).