ethyl 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate

C12H20O4 — CID 72741386

IUPACethyl 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate
SMILESC=CC1OC(C)(C)OC1CCC(=O)OCC
InChIInChI=1S/C12H20O4/c1-5-9-10(16-12(3,4)15-9)7-8-11(13)14-6-2/h5,9-10H,1,6-8H2,2-4H3
InChIKeyUSPMVYIMNWIXRC-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.04
Rot. Bonds5

About ethyl 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate

ethyl 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate (PubChem CID 72741386) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate
PubChem CID72741386
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate
SMILESC=CC1OC(C)(C)OC1CCC(=O)OCC
InChIInChI=1S/C12H20O4/c1-5-9-10(16-12(3,4)15-9)7-8-11(13)14-6-2/h5,9-10H,1,6-8H2,2-4H3
InChIKeyUSPMVYIMNWIXRC-UHFFFAOYSA-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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Related Compounds

ethyl 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 14932710
(4R,4aS,7R,7aR)-7-methoxy-2,2-dimethyl-4-vinyltetrahydro-6H-furo[3,2-d][1,3]dioxin-6-one
CID 49871274
Methyl 4-((4S,5R)-2,2-dimethyl-5-vinyl-1,3-dioxolan-4-yl)butanoate
CID 102475808
(3aR,8S,10E,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
CID 11199976
[(4S,5S)-5-(methoxymethoxy)undec-1-en-4-yl] 3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11338910
Ctk1C7303
CID 11435582
(3aR,8S,10Z,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
CID 11545476
Methyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenebutanoate
CID 134860140
(3aR,8S,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
CID 134974587
ethyl 3-[(4S,5S)-5-[(Z)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 10784296
[(4R,5R)-5-(methoxymethoxy)undec-1-en-4-yl] 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11475442
3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
CID 11788879

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate?
The IUPAC name of ethyl 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate (CID 72741386) is ethyl 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate.
What is the SMILES notation for ethyl 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate?
The canonical SMILES for ethyl 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate is C=CC1OC(C)(C)OC1CCC(=O)OCC.
What is the InChIKey of ethyl 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate?
The InChIKey is USPMVYIMNWIXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-9-10(16-12(3,4)15-9)7-8-11(13)14-6-2/h5,9-10H,1,6-8H2,2-4H3.
What are the key properties of ethyl 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate?
ethyl 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate 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 ethyl 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate is sourced from PubChem (CID 72741386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).