ethyl (E)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-2-enoate

C12H20O4 — CID 121003693

IUPACethyl (E)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C12H20O4/c1-6-14-10(13)7-8(2)11-9(3)15-12(4,5)16-11/h7,9,11H,6H2,1-5H3/b8-7+/t9-,11-/m1/s1
InChIKeyFANGSWGXXSPWOJ-FQZVFUSHSA-N
MW228.29 g/mol
LogP2.04
Rot. Bonds3

About ethyl (E)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-2-enoate

ethyl (E)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-2-enoate (PubChem CID 121003693) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl (E)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-2-enoate
PubChem CID121003693
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl (E)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C12H20O4/c1-6-14-10(13)7-8(2)11-9(3)15-12(4,5)16-11/h7,9,11H,6H2,1-5H3/b8-7+/t9-,11-/m1/s1
InChIKeyFANGSWGXXSPWOJ-FQZVFUSHSA-N
XLogP2.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-2-enoate with MolForge

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Related Compounds

Acetic acid, 2-(1,4-dioxaspiro(4.5)dec-8-ylidene)-, ethyl ester
CID 373318
(5S)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-4-methylfuran-2-one
CID 162907369
(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
Methyl (S)-(+)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-cis-2-propenoate
CID 10012651
[(2S)-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate
CID 10856786
Ethyl (S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 2724857
(S,E)-ethyl 3-(2,2-diMethyl-1,3-dioxolan-4-yl)-2-Methylacrylate
CID 11095961
tert-butyl (E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11107107

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The IUPAC name of ethyl (E)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-2-enoate (CID 121003693) is ethyl (E)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-2-enoate is CCOC(=O)/C=C(\C)[C@H]1OC(C)(C)O[C@@H]1C.
What is the InChIKey of ethyl (E)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The InChIKey is FANGSWGXXSPWOJ-FQZVFUSHSA-N. The full InChI is InChI=1S/C12H20O4/c1-6-14-10(13)7-8(2)11-9(3)15-12(4,5)16-11/h7,9,11H,6H2,1-5H3/b8-7+/t9-,11-/m1/s1.
What are the key properties of ethyl (E)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-2-enoate?
ethyl (E)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-2-enoate has a molecular weight of 228.29 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-2-enoate is sourced from PubChem (CID 121003693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).