tert-butyl (2Z)-3-bromo-2-[(Z)-but-2-en-2-yl]penta-2,4-dienoate

C13H19BrO2 — CID 170757266

IUPACtert-butyl (2Z)-3-bromo-2-[(Z)-but-2-en-2-yl]penta-2,4-dienoate
SMILESC=C/C(Br)=C(C(=O)OC(C)(C)C)\C(C)=C/C
InChIInChI=1S/C13H19BrO2/c1-7-9(3)11(10(14)8-2)12(15)16-13(4,5)6/h7-8H,2H2,1,3-6H3/b9-7-,11-10-
InChIKeyNSJSOINFPYUYJO-MNAJIYKBSA-N
MW287.20 g/mol
LogP4.13
Rot. Bonds3

About tert-butyl (2Z)-3-bromo-2-[(Z)-but-2-en-2-yl]penta-2,4-dienoate

tert-butyl (2Z)-3-bromo-2-[(Z)-but-2-en-2-yl]penta-2,4-dienoate (PubChem CID 170757266) has the molecular formula C13H19BrO2 and a molecular weight of 287.20 g/mol. Its IUPAC name is tert-butyl (2Z)-3-bromo-2-[(Z)-but-2-en-2-yl]penta-2,4-dienoate.

Molecular Properties

Compound Nametert-butyl (2Z)-3-bromo-2-[(Z)-but-2-en-2-yl]penta-2,4-dienoate
PubChem CID170757266
Molecular FormulaC13H19BrO2
Molecular Weight287.20 g/mol
Exact Mass286.06
IUPAC Nametert-butyl (2Z)-3-bromo-2-[(Z)-but-2-en-2-yl]penta-2,4-dienoate
SMILESC=C/C(Br)=C(C(=O)OC(C)(C)C)\C(C)=C/C
InChIInChI=1S/C13H19BrO2/c1-7-9(3)11(10(14)8-2)12(15)16-13(4,5)6/h7-8H,2H2,1,3-6H3/b9-7-,11-10-
InChIKeyNSJSOINFPYUYJO-MNAJIYKBSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 54.13
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'}

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Launch Full Analysis

Related Compounds

tert-butyl (2Z)-3-bromo-2-prop-1-en-2-ylpenta-2,4-dienoate
CID 170757348
tert-butyl 2-bromobut-2-enoate
CID 86092926
(2-methylpropan-2-yl)oxycarbonyl 2-methylbut-2-enoate
CID 175490230
tert-butyl prop-2-enoate
CID 158231977
ditert-butyl (E)-2-methylbut-2-enedioate
CID 12721570
tert-butyl prop-2-enoate;methanol
CID 174833528
tert-butyl 2-prop-2-enoyloxyprop-2-enoate
CID 141320515
tert-butyl 3,3-dimethyl-2-methylidenebutanoate;prop-2-enoic acid
CID 174780645
potassium;tert-butyl prop-2-enoate;hydride
CID 174867410
tert-butyl prop-2-enoate;2-methylpropan-2-ol
CID 157277842
disodium;hydride;prop-2-enoyl 2-methylbut-2-enoate
CID 173200570
ditert-butyl oxalate;hydrazine
CID 88669499

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z)-3-bromo-2-[(Z)-but-2-en-2-yl]penta-2,4-dienoate?
The IUPAC name of tert-butyl (2Z)-3-bromo-2-[(Z)-but-2-en-2-yl]penta-2,4-dienoate (CID 170757266) is tert-butyl (2Z)-3-bromo-2-[(Z)-but-2-en-2-yl]penta-2,4-dienoate.
What is the SMILES notation for tert-butyl (2Z)-3-bromo-2-[(Z)-but-2-en-2-yl]penta-2,4-dienoate?
The canonical SMILES for tert-butyl (2Z)-3-bromo-2-[(Z)-but-2-en-2-yl]penta-2,4-dienoate is C=C/C(Br)=C(C(=O)OC(C)(C)C)\C(C)=C/C.
What is the InChIKey of tert-butyl (2Z)-3-bromo-2-[(Z)-but-2-en-2-yl]penta-2,4-dienoate?
The InChIKey is NSJSOINFPYUYJO-MNAJIYKBSA-N. The full InChI is InChI=1S/C13H19BrO2/c1-7-9(3)11(10(14)8-2)12(15)16-13(4,5)6/h7-8H,2H2,1,3-6H3/b9-7-,11-10-.
What are the key properties of tert-butyl (2Z)-3-bromo-2-[(Z)-but-2-en-2-yl]penta-2,4-dienoate?
tert-butyl (2Z)-3-bromo-2-[(Z)-but-2-en-2-yl]penta-2,4-dienoate has a molecular weight of 287.20 g/mol, XLogP of 4.13, 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-[(Z)-but-2-en-2-yl]penta-2,4-dienoate is sourced from PubChem (CID 170757266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).