tert-butyl (E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

C13H20O5 — CID 135077776

IUPACtert-butyl (E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/[C@@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C13H20O5/c1-12(2,3)18-11(15)7-6-9-10(8-14)17-13(4,5)16-9/h6-10H,1-5H3/b7-6+/t9-,10+/m0/s1
InChIKeyDZTQDEAEBLKMJC-LOSXEJPUSA-N
MW256.30 g/mol
LogP1.60
Rot. Bonds3

About tert-butyl (E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

tert-butyl (E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 135077776) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is tert-butyl (E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID135077776
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Nametert-butyl (E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/[C@@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C13H20O5/c1-12(2,3)18-11(15)7-6-9-10(8-14)17-13(4,5)16-9/h6-10H,1-5H3/b7-6+/t9-,10+/m0/s1
InChIKeyDZTQDEAEBLKMJC-LOSXEJPUSA-N
XLogP1.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,6R)-2-tert-butoxy-5-oxo-2H-pyran-6-yl]methyl acetate
CID 53305415
ethyl (Z)-3-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11299489
(E,2R)-2-(methoxymethoxy)-2-methyl-4-[(2R)-6-oxo-2,3-dihydropyran-2-yl]but-3-enal
CID 11379461
tert-butyl (E)-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 12113504
methyl (E)-3-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 12996486
2-[(4R,5R)-2,2,5-trimethyl-5-[(E)-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-1,3-dioxolan-4-yl]acetaldehyde
CID 24859317
[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-5-oxocyclopent-3-en-1-yl] acetate
CID 53235650
(E,2S)-2-(methoxymethoxy)-2-methyl-4-[(2R)-6-oxo-2,3-dihydropyran-2-yl]but-3-enal
CID 101383051
tert-butyl 3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 123340432
tert-butyl 3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 123763940
Methyl (z)-3-[(4s,5s)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 129748885
Methyl (e)-3-[(4s,5s)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 129749391

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 135077776) is tert-butyl (E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is CC(C)(C)OC(=O)/C=C/[C@@H]1OC(C)(C)O[C@@H]1C=O.
What is the InChIKey of tert-butyl (E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is DZTQDEAEBLKMJC-LOSXEJPUSA-N. The full InChI is InChI=1S/C13H20O5/c1-12(2,3)18-11(15)7-6-9-10(8-14)17-13(4,5)16-9/h6-10H,1-5H3/b7-6+/t9-,10+/m0/s1.
What are the key properties of tert-butyl (E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
tert-butyl (E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 256.30 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 135077776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).