ethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate

C12H20O5 — CID 14381468

IUPACethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate
SMILESCCOC(=O)COC/C=C/[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H20O5/c1-4-15-11(13)9-14-7-5-6-10-8-16-12(2,3)17-10/h5-6,10H,4,7-9H2,1-3H3/b6-5+/t10-/m0/s1
InChIKeyLKMXSSUGGCAWBT-PORFMDCZSA-N
MW244.29 g/mol
LogP1.27
Rot. Bonds6

About ethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate

ethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate (PubChem CID 14381468) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate
PubChem CID14381468
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Nameethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate
SMILESCCOC(=O)COC/C=C/[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H20O5/c1-4-15-11(13)9-14-7-5-6-10-8-16-12(2,3)17-10/h5-6,10H,4,7-9H2,1-3H3/b6-5+/t10-/m0/s1
InChIKeyLKMXSSUGGCAWBT-PORFMDCZSA-N
XLogP1.27
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2,5-dihydro-2,5-dimethoxy-2-furancarboxylate
CID 2723832
(2,5-Dimethoxy-2,5-dihydrofuran-2-yl)methyl acetate
CID 12809174
Methyl 2,5-dihydrofuran-2-carboxylate
CID 12634722
(S,E)-Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 6364657
Ethyl (R)-(-)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-trans-2-propenoate
CID 7269394
Methyl (S)-(+)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-trans-2-propenoate
CID 10921229
(S,Z)-Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 11367648
ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11458548
[4-allyloxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-oxo-2H-furan-3-yl] acetate
CID 386045
3,4-Bis-allyloxy-5-(2,2-dimethyl-[1,3]dioxolan-4-yl)-5H-furan-2-one
CID 386048
[3-allyloxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-oxo-2H-furan-4-yl] acetate
CID 387132
Methyl (S)-(+)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-cis-2-propenoate
CID 10012651

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate?
The IUPAC name of ethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate (CID 14381468) is ethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate.
What is the SMILES notation for ethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate?
The canonical SMILES for ethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate is CCOC(=O)COC/C=C/[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate?
The InChIKey is LKMXSSUGGCAWBT-PORFMDCZSA-N. The full InChI is InChI=1S/C12H20O5/c1-4-15-11(13)9-14-7-5-6-10-8-16-12(2,3)17-10/h5-6,10H,4,7-9H2,1-3H3/b6-5+/t10-/m0/s1.
What are the key properties of ethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate?
ethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate has a molecular weight of 244.29 g/mol, XLogP of 1.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate is sourced from PubChem (CID 14381468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).