ethyl 3-[(4S,5S)-5-[(Z)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

C12H19IO4 — CID 10784296

IUPACethyl 3-[(4S,5S)-5-[(Z)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1OC(C)(C)O[C@H]1/C=C\I
InChIInChI=1S/C12H19IO4/c1-4-15-11(14)6-5-9-10(7-8-13)17-12(2,3)16-9/h7-10H,4-6H2,1-3H3/b8-7-/t9-,10-/m0/s1
InChIKeyCWMCLVSCVMHDLL-OWSSEVEYSA-N
MW354.18 g/mol
LogP2.80
Rot. Bonds5

About ethyl 3-[(4S,5S)-5-[(Z)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

ethyl 3-[(4S,5S)-5-[(Z)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (PubChem CID 10784296) has the molecular formula C12H19IO4 and a molecular weight of 354.18 g/mol. Its IUPAC name is ethyl 3-[(4S,5S)-5-[(Z)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4S,5S)-5-[(Z)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
PubChem CID10784296
Molecular FormulaC12H19IO4
Molecular Weight354.18 g/mol
Exact Mass354.03
IUPAC Nameethyl 3-[(4S,5S)-5-[(Z)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1OC(C)(C)O[C@H]1/C=C\I
InChIInChI=1S/C12H19IO4/c1-4-15-11(14)6-5-9-10(7-8-13)17-12(2,3)16-9/h7-10H,4-6H2,1-3H3/b8-7-/t9-,10-/m0/s1
InChIKeyCWMCLVSCVMHDLL-OWSSEVEYSA-N
XLogP2.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.18
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-[(4S,5S)-5-[(Z)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate with MolForge

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Related Compounds

ethyl 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 14932710
Ethyl 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate
CID 72741386
Methyl 4-((4S,5R)-2,2-dimethyl-5-vinyl-1,3-dioxolan-4-yl)butanoate
CID 102475808
[(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
[(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
3-(5-Ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid
CID 72960831
ethyl 3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate
CID 11447866
ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate
CID 11470532
Propyl 4,5-diacetyloxyhept-6-enoate
CID 57163892
5-(1-Ethoxyprop-2-enyl)oxolan-2-one
CID 68979925

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4S,5S)-5-[(Z)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The IUPAC name of ethyl 3-[(4S,5S)-5-[(Z)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (CID 10784296) is ethyl 3-[(4S,5S)-5-[(Z)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[(4S,5S)-5-[(Z)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The canonical SMILES for ethyl 3-[(4S,5S)-5-[(Z)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is CCOC(=O)CC[C@@H]1OC(C)(C)O[C@H]1/C=C\I.
What is the InChIKey of ethyl 3-[(4S,5S)-5-[(Z)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The InChIKey is CWMCLVSCVMHDLL-OWSSEVEYSA-N. The full InChI is InChI=1S/C12H19IO4/c1-4-15-11(14)6-5-9-10(7-8-13)17-12(2,3)16-9/h7-10H,4-6H2,1-3H3/b8-7-/t9-,10-/m0/s1.
What are the key properties of ethyl 3-[(4S,5S)-5-[(Z)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
ethyl 3-[(4S,5S)-5-[(Z)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate has a molecular weight of 354.18 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4S,5S)-5-[(Z)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 10784296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).