tert-butyl (E)-4-propanoyloxybut-2-enoate

C11H18O4 — CID 15402795

IUPACtert-butyl (E)-4-propanoyloxybut-2-enoate
SMILESCCC(=O)OC/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C11H18O4/c1-5-9(12)14-8-6-7-10(13)15-11(2,3)4/h6-7H,5,8H2,1-4H3/b7-6+
InChIKeyYYOKFAIGHOGNPT-VOTSOKGWSA-N
MW214.26 g/mol
LogP1.84
Rot. Bonds4

About tert-butyl (E)-4-propanoyloxybut-2-enoate

tert-butyl (E)-4-propanoyloxybut-2-enoate (PubChem CID 15402795) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is tert-butyl (E)-4-propanoyloxybut-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-4-propanoyloxybut-2-enoate
PubChem CID15402795
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nametert-butyl (E)-4-propanoyloxybut-2-enoate
SMILESCCC(=O)OC/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C11H18O4/c1-5-9(12)14-8-6-7-10(13)15-11(2,3)4/h6-7H,5,8H2,1-4H3/b7-6+
InChIKeyYYOKFAIGHOGNPT-VOTSOKGWSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.84
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

tert-butyl (E)-4-aminooxybut-2-enoate
CID 19790226
tert-butyl (E)-4-methoxybut-2-enoate
CID 15545896
tert-butyl 4-iodobut-2-enoate
CID 86037302
[(2E,4E)-4-methylhexa-2,4-dienyl] propanoate
CID 15624868
[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl] benzoate
CID 15402794
ditert-butyl (2E,8E)-deca-2,8-dienedioate
CID 11266898
tert-butyl (E)-5-oxohex-2-enoate
CID 102052367
tert-butyl (E)-5-methylhex-2-enoate
CID 11446750
tert-butyl (E)-5,5-difluorohex-2-enoate
CID 89148535
tert-butyl (2E,8E)-undeca-2,8-dienoate
CID 173151542
tert-butyl dec-2-enoate
CID 71411738
tert-butyl propanoate;hydrobromide
CID 172778720

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-4-propanoyloxybut-2-enoate?
The IUPAC name of tert-butyl (E)-4-propanoyloxybut-2-enoate (CID 15402795) is tert-butyl (E)-4-propanoyloxybut-2-enoate.
What is the SMILES notation for tert-butyl (E)-4-propanoyloxybut-2-enoate?
The canonical SMILES for tert-butyl (E)-4-propanoyloxybut-2-enoate is CCC(=O)OC/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-4-propanoyloxybut-2-enoate?
The InChIKey is YYOKFAIGHOGNPT-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-9(12)14-8-6-7-10(13)15-11(2,3)4/h6-7H,5,8H2,1-4H3/b7-6+.
What are the key properties of tert-butyl (E)-4-propanoyloxybut-2-enoate?
tert-butyl (E)-4-propanoyloxybut-2-enoate has a molecular weight of 214.26 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-4-propanoyloxybut-2-enoate is sourced from PubChem (CID 15402795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).