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

C14H20O5 — CID 138967706

IUPACethyl (E)-4-[(4R,5R)-2,2-dimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]but-2-enoate
SMILESC=CC(=O)[C@@H]1OC(C)(C)O[C@@H]1C/C=C/C(=O)OCC
InChIInChI=1S/C14H20O5/c1-5-10(15)13-11(18-14(3,4)19-13)8-7-9-12(16)17-6-2/h5,7,9,11,13H,1,6,8H2,2-4H3/b9-7+/t11-,13+/m1/s1
InChIKeyRKKQGPUWDZBNCS-UULDIIRDSA-N
MW268.31 g/mol
LogP1.77
Rot. Bonds6

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

ethyl (E)-4-[(4R,5R)-2,2-dimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]but-2-enoate (PubChem CID 138967706) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethyl (E)-4-[(4R,5R)-2,2-dimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(4R,5R)-2,2-dimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]but-2-enoate
PubChem CID138967706
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Nameethyl (E)-4-[(4R,5R)-2,2-dimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]but-2-enoate
SMILESC=CC(=O)[C@@H]1OC(C)(C)O[C@@H]1C/C=C/C(=O)OCC
InChIInChI=1S/C14H20O5/c1-5-10(15)13-11(18-14(3,4)19-13)8-7-9-12(16)17-6-2/h5,7,9,11,13H,1,6,8H2,2-4H3/b9-7+/t11-,13+/m1/s1
InChIKeyRKKQGPUWDZBNCS-UULDIIRDSA-N
XLogP1.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Related Compounds

(3aR,6aR)-2,2-dimethyl-2H,3aH,4H,6aH-cyclopenta(d)(1,3)dioxol-4-one
CID 10997245
(3aS,6aS)-3a,6a-dihydro-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-one
CID 10154155
[(1S,5R)-5-acetyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] acetate
CID 10879166
[(2S,6R)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl acetate
CID 53305412
[(2R,6S)-3-Oxo-6-(propan-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 54584293
(3aS,7aS)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10866727
2,2-dimethyl-3aH-cyclopenta[d][1,3]dioxol-4(6aH)-one
CID 13700992
diethyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethylidene]propanedioate
CID 10891924
(1S,5S,7R)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
CID 11126662
[2-[(4S,5S)-5-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 2,2-dimethylpropanoate
CID 11233167
ethyl (Z)-3-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11299489
methyl (E)-3-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 12996486

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(4R,5R)-2,2-dimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(4R,5R)-2,2-dimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]but-2-enoate (CID 138967706) is ethyl (E)-4-[(4R,5R)-2,2-dimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(4R,5R)-2,2-dimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(4R,5R)-2,2-dimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]but-2-enoate is C=CC(=O)[C@@H]1OC(C)(C)O[C@@H]1C/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-4-[(4R,5R)-2,2-dimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]but-2-enoate?
The InChIKey is RKKQGPUWDZBNCS-UULDIIRDSA-N. The full InChI is InChI=1S/C14H20O5/c1-5-10(15)13-11(18-14(3,4)19-13)8-7-9-12(16)17-6-2/h5,7,9,11,13H,1,6,8H2,2-4H3/b9-7+/t11-,13+/m1/s1.
What are the key properties of ethyl (E)-4-[(4R,5R)-2,2-dimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]but-2-enoate?
ethyl (E)-4-[(4R,5R)-2,2-dimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]but-2-enoate has a molecular weight of 268.31 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(4R,5R)-2,2-dimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]but-2-enoate is sourced from PubChem (CID 138967706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).