tert-butyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

C12H20O4 — CID 14433549

IUPACtert-butyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H20O4/c1-11(2,3)16-10(13)7-6-9-8-14-12(4,5)15-9/h6-7,9H,8H2,1-5H3/b7-6+/t9-/m0/s1
InChIKeyXQAXLQDWYFXHOQ-UCUJLANTSA-N
MW228.29 g/mol
LogP2.04
Rot. Bonds2

About tert-butyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

tert-butyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 14433549) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is tert-butyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID14433549
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nametert-butyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H20O4/c1-11(2,3)16-10(13)7-6-9-8-14-12(4,5)15-9/h6-7,9H,8H2,1-5H3/b7-6+/t9-/m0/s1
InChIKeyXQAXLQDWYFXHOQ-UCUJLANTSA-N
XLogP2.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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'}

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Related Compounds

3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
CID 23563702
[(2R)-2-methyl-5-oxofuran-2-yl]methyl acetate
CID 21777520
(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
(5S)-5-(Acetyloxymethyl)-5H-furan-2-one
CID 10898935
Methyl (S)-(+)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-trans-2-propenoate
CID 10921229
(5S)-5-(Pivaloyloxymethyl)-5H-furan-2-one
CID 10954515
(S,E)-ethyl 3-(2,2-diMethyl-1,3-dioxolan-4-yl)-2-Methylacrylate
CID 11095961
(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
(5Z)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]furan-2-one
CID 11030721

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 14433549) is tert-butyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is CC(C)(C)OC(=O)/C=C/[C@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is XQAXLQDWYFXHOQ-UCUJLANTSA-N. The full InChI is InChI=1S/C12H20O4/c1-11(2,3)16-10(13)7-6-9-8-14-12(4,5)15-9/h6-7,9H,8H2,1-5H3/b7-6+/t9-/m0/s1.
What are the key properties of tert-butyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
tert-butyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 228.29 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 14433549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).