tert-butyl (E)-5-oxohex-3-enoate

C10H16O3 — CID 102126041

IUPACtert-butyl (E)-5-oxohex-3-enoate
SMILESCC(=O)/C=C/CC(=O)OC(C)(C)C
InChIInChI=1S/C10H16O3/c1-8(11)6-5-7-9(12)13-10(2,3)4/h5-6H,7H2,1-4H3/b6-5+
InChIKeyUVRAPHOJWJBIEA-AATRIKPKSA-N
MW184.23 g/mol
LogP1.86
Rot. Bonds3

About tert-butyl (E)-5-oxohex-3-enoate

tert-butyl (E)-5-oxohex-3-enoate (PubChem CID 102126041) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is tert-butyl (E)-5-oxohex-3-enoate.

Molecular Properties

Compound Nametert-butyl (E)-5-oxohex-3-enoate
PubChem CID102126041
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nametert-butyl (E)-5-oxohex-3-enoate
SMILESCC(=O)/C=C/CC(=O)OC(C)(C)C
InChIInChI=1S/C10H16O3/c1-8(11)6-5-7-9(12)13-10(2,3)4/h5-6H,7H2,1-4H3/b6-5+
InChIKeyUVRAPHOJWJBIEA-AATRIKPKSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl hex-3-enoate
CID 147801366
tert-butyl 4-methylpent-3-enoate
CID 71382991
ethyl (E)-5-oxohex-3-enoate
CID 15568425
tert-butyl (E)-5-oxohex-2-enoate
CID 102052367
tert-butyl (Z)-4-oxopent-2-enoate
CID 58880394
(2S)-2-aminopropanoic acid;tert-butyl 4-aminobut-3-enoate
CID 162038490
(Z)-5-oxohex-3-enoic acid
CID 14088633
ditert-butyl pentanedioate
CID 3016405
[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] pent-3-enoate
CID 171736281
1-O-tert-butyl 10-O-methyl (E)-dec-3-enedioate
CID 134993700
tert-butyl (E)-4-(furan-2-yl)but-3-enoate
CID 102382884
tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-5-oxohex-3-enoate?
The IUPAC name of tert-butyl (E)-5-oxohex-3-enoate (CID 102126041) is tert-butyl (E)-5-oxohex-3-enoate.
What is the SMILES notation for tert-butyl (E)-5-oxohex-3-enoate?
The canonical SMILES for tert-butyl (E)-5-oxohex-3-enoate is CC(=O)/C=C/CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-5-oxohex-3-enoate?
The InChIKey is UVRAPHOJWJBIEA-AATRIKPKSA-N. The full InChI is InChI=1S/C10H16O3/c1-8(11)6-5-7-9(12)13-10(2,3)4/h5-6H,7H2,1-4H3/b6-5+.
What are the key properties of tert-butyl (E)-5-oxohex-3-enoate?
tert-butyl (E)-5-oxohex-3-enoate has a molecular weight of 184.23 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-5-oxohex-3-enoate is sourced from PubChem (CID 102126041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).