tert-butyl (2Z)-3-bromo-2-prop-1-en-2-ylpenta-2,4-dienoate

C12H17BrO2 — CID 170757348

IUPACtert-butyl (2Z)-3-bromo-2-prop-1-en-2-ylpenta-2,4-dienoate
SMILESC=C/C(Br)=C(\C(=C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H17BrO2/c1-7-9(13)10(8(2)3)11(14)15-12(4,5)6/h7H,1-2H2,3-6H3/b10-9-
InChIKeyAFPDICALUIPXIN-KTKRTIGZSA-N
MW273.17 g/mol
LogP3.74
Rot. Bonds3

About tert-butyl (2Z)-3-bromo-2-prop-1-en-2-ylpenta-2,4-dienoate

tert-butyl (2Z)-3-bromo-2-prop-1-en-2-ylpenta-2,4-dienoate (PubChem CID 170757348) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is tert-butyl (2Z)-3-bromo-2-prop-1-en-2-ylpenta-2,4-dienoate.

Molecular Properties

Compound Nametert-butyl (2Z)-3-bromo-2-prop-1-en-2-ylpenta-2,4-dienoate
PubChem CID170757348
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Nametert-butyl (2Z)-3-bromo-2-prop-1-en-2-ylpenta-2,4-dienoate
SMILESC=C/C(Br)=C(\C(=C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H17BrO2/c1-7-9(13)10(8(2)3)11(14)15-12(4,5)6/h7H,1-2H2,3-6H3/b10-9-
InChIKeyAFPDICALUIPXIN-KTKRTIGZSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl (2Z)-3-bromo-2-prop-1-en-2-ylpenta-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2Z)-3-bromo-2-[(Z)-but-2-en-2-yl]penta-2,4-dienoate
CID 170757266
tert-butyl 2-prop-2-enoyloxyprop-2-enoate
CID 141320515
tert-butyl 3,3-dimethyl-2-methylidenebutanoate;prop-2-enoic acid
CID 174780645
tert-butyl 2-bromobut-2-enoate
CID 86092926
tert-butyl 2-methylprop-2-enoate;trimethylsilylmethyl prop-2-enoate
CID 86753515
tert-butyl prop-2-enoate
CID 158231977
ditert-butyl (E)-2-methylbut-2-enedioate
CID 12721570
tert-butyl prop-2-enoate;2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 86609323
tert-butyl prop-2-enoate;methanol
CID 174833528
tert-butyl 2-(bromomethyl)prop-2-enoate
CID 10955115
tert-butyl (E)-3-trimethylsilyloxy-2-(1-trimethylsilyloxyethenyl)but-2-enoate
CID 23661406
tert-butyl 2-methyl-4-methylsulfanylbut-2-enoate
CID 123693427

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z)-3-bromo-2-prop-1-en-2-ylpenta-2,4-dienoate?
The IUPAC name of tert-butyl (2Z)-3-bromo-2-prop-1-en-2-ylpenta-2,4-dienoate (CID 170757348) is tert-butyl (2Z)-3-bromo-2-prop-1-en-2-ylpenta-2,4-dienoate.
What is the SMILES notation for tert-butyl (2Z)-3-bromo-2-prop-1-en-2-ylpenta-2,4-dienoate?
The canonical SMILES for tert-butyl (2Z)-3-bromo-2-prop-1-en-2-ylpenta-2,4-dienoate is C=C/C(Br)=C(\C(=C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2Z)-3-bromo-2-prop-1-en-2-ylpenta-2,4-dienoate?
The InChIKey is AFPDICALUIPXIN-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H17BrO2/c1-7-9(13)10(8(2)3)11(14)15-12(4,5)6/h7H,1-2H2,3-6H3/b10-9-.
What are the key properties of tert-butyl (2Z)-3-bromo-2-prop-1-en-2-ylpenta-2,4-dienoate?
tert-butyl (2Z)-3-bromo-2-prop-1-en-2-ylpenta-2,4-dienoate has a molecular weight of 273.17 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z)-3-bromo-2-prop-1-en-2-ylpenta-2,4-dienoate is sourced from PubChem (CID 170757348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).