methyl (2E,4E)-2-[(E)-1-bromobut-2-en-2-yl]-5-chloropenta-2,4-dienoate

C10H12BrClO2 — CID 142235595

IUPACmethyl (2E,4E)-2-[(E)-1-bromobut-2-en-2-yl]-5-chloropenta-2,4-dienoate
SMILESC/C=C(CBr)\C(=C/C=C/Cl)C(=O)OC
InChIInChI=1S/C10H12BrClO2/c1-3-8(7-11)9(5-4-6-12)10(13)14-2/h3-6H,7H2,1-2H3/b6-4+,8-3-,9-5+
InChIKeyXXSHDGCKMCAPLI-ZMUICWDYSA-N
MW279.56 g/mol
LogP3.18
Rot. Bonds4

About methyl (2E,4E)-2-[(E)-1-bromobut-2-en-2-yl]-5-chloropenta-2,4-dienoate

methyl (2E,4E)-2-[(E)-1-bromobut-2-en-2-yl]-5-chloropenta-2,4-dienoate (PubChem CID 142235595) has the molecular formula C10H12BrClO2 and a molecular weight of 279.56 g/mol. Its IUPAC name is methyl (2E,4E)-2-[(E)-1-bromobut-2-en-2-yl]-5-chloropenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-2-[(E)-1-bromobut-2-en-2-yl]-5-chloropenta-2,4-dienoate
PubChem CID142235595
Molecular FormulaC10H12BrClO2
Molecular Weight279.56 g/mol
Exact Mass277.97
IUPAC Namemethyl (2E,4E)-2-[(E)-1-bromobut-2-en-2-yl]-5-chloropenta-2,4-dienoate
SMILESC/C=C(CBr)\C(=C/C=C/Cl)C(=O)OC
InChIInChI=1S/C10H12BrClO2/c1-3-8(7-11)9(5-4-6-12)10(13)14-2/h3-6H,7H2,1-2H3/b6-4+,8-3-,9-5+
InChIKeyXXSHDGCKMCAPLI-ZMUICWDYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.56
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-2-[(E)-1-bromobut-2-en-2-yl]-5-chloropenta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-2-[(E)-1-bromobut-2-en-2-yl]-5-chloropenta-2,4-dienoate (CID 142235595) is methyl (2E,4E)-2-[(E)-1-bromobut-2-en-2-yl]-5-chloropenta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-2-[(E)-1-bromobut-2-en-2-yl]-5-chloropenta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-2-[(E)-1-bromobut-2-en-2-yl]-5-chloropenta-2,4-dienoate is C/C=C(CBr)\C(=C/C=C/Cl)C(=O)OC.
What is the InChIKey of methyl (2E,4E)-2-[(E)-1-bromobut-2-en-2-yl]-5-chloropenta-2,4-dienoate?
The InChIKey is XXSHDGCKMCAPLI-ZMUICWDYSA-N. The full InChI is InChI=1S/C10H12BrClO2/c1-3-8(7-11)9(5-4-6-12)10(13)14-2/h3-6H,7H2,1-2H3/b6-4+,8-3-,9-5+.
What are the key properties of methyl (2E,4E)-2-[(E)-1-bromobut-2-en-2-yl]-5-chloropenta-2,4-dienoate?
methyl (2E,4E)-2-[(E)-1-bromobut-2-en-2-yl]-5-chloropenta-2,4-dienoate has a molecular weight of 279.56 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-2-[(E)-1-bromobut-2-en-2-yl]-5-chloropenta-2,4-dienoate is sourced from PubChem (CID 142235595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).