tert-butyl (3Z)-3-[(5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]propanoate

C14H22O4 — CID 25216385

IUPACtert-butyl (3Z)-3-[(5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]propanoate
SMILESC=C[C@H]1OC(C)(C)O/C1=C\CC(=O)OC(C)(C)C
InChIInChI=1S/C14H22O4/c1-7-10-11(17-14(5,6)16-10)8-9-12(15)18-13(2,3)4/h7-8,10H,1,9H2,2-6H3/b11-8-/t10-/m1/s1
InChIKeyGRERUBMLGCLLCB-UBYNWHESSA-N
MW254.33 g/mol
LogP2.94
Rot. Bonds3

About tert-butyl (3Z)-3-[(5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]propanoate

tert-butyl (3Z)-3-[(5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]propanoate (PubChem CID 25216385) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl (3Z)-3-[(5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]propanoate.

Molecular Properties

Compound Nametert-butyl (3Z)-3-[(5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]propanoate
PubChem CID25216385
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nametert-butyl (3Z)-3-[(5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]propanoate
SMILESC=C[C@H]1OC(C)(C)O/C1=C\CC(=O)OC(C)(C)C
InChIInChI=1S/C14H22O4/c1-7-10-11(17-14(5,6)16-10)8-9-12(15)18-13(2,3)4/h7-8,10H,1,9H2,2-6H3/b11-8-/t10-/m1/s1
InChIKeyGRERUBMLGCLLCB-UBYNWHESSA-N
XLogP2.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(S,Z)-Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 11367648
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
1,1-Dimethylethyl (2E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-propenoate
CID 14433549
2-O-acetyl-1,6-anhydro-3,4-dideoxy-2-C-methyl-beta-D-threo-hex-3-enopyranose
CID 70132262
Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 5363635
Ethyl (R)-cis-3-(2,2-dimethyl-1,3-dioxolan-4-yl)propenoate
CID 11052628
Repbgwqgpxxiej-fnorwqnlsa-
CID 50936969
[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate
CID 135315549

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3Z)-3-[(5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]propanoate?
The IUPAC name of tert-butyl (3Z)-3-[(5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]propanoate (CID 25216385) is tert-butyl (3Z)-3-[(5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]propanoate.
What is the SMILES notation for tert-butyl (3Z)-3-[(5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]propanoate?
The canonical SMILES for tert-butyl (3Z)-3-[(5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]propanoate is C=C[C@H]1OC(C)(C)O/C1=C\CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3Z)-3-[(5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]propanoate?
The InChIKey is GRERUBMLGCLLCB-UBYNWHESSA-N. The full InChI is InChI=1S/C14H22O4/c1-7-10-11(17-14(5,6)16-10)8-9-12(15)18-13(2,3)4/h7-8,10H,1,9H2,2-6H3/b11-8-/t10-/m1/s1.
What are the key properties of tert-butyl (3Z)-3-[(5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]propanoate?
tert-butyl (3Z)-3-[(5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]propanoate has a molecular weight of 254.33 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3Z)-3-[(5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]propanoate is sourced from PubChem (CID 25216385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).