(2E,4E)-3-bromo-5-chloro-2-[(Z)-1-chlorobut-1-enyl]hexa-2,4-dienoic acid

C10H11BrCl2O2 — CID 134396333

IUPAC(2E,4E)-3-bromo-5-chloro-2-[(Z)-1-chlorobut-1-enyl]hexa-2,4-dienoic acid
SMILESCC/C=C(Cl)/C(C(=O)O)=C(Br)\C=C(/C)Cl
InChIInChI=1S/C10H11BrCl2O2/c1-3-4-8(13)9(10(14)15)7(11)5-6(2)12/h4-5H,3H2,1-2H3,(H,14,15)/b6-5+,8-4-,9-7-
InChIKeyYWGKSJQJOROEFS-VUYYVXKKSA-N
MW314.01 g/mol
LogP4.40
Rot. Bonds4

About (2E,4E)-3-bromo-5-chloro-2-[(Z)-1-chlorobut-1-enyl]hexa-2,4-dienoic acid

(2E,4E)-3-bromo-5-chloro-2-[(Z)-1-chlorobut-1-enyl]hexa-2,4-dienoic acid (PubChem CID 134396333) has the molecular formula C10H11BrCl2O2 and a molecular weight of 314.01 g/mol. Its IUPAC name is (2E,4E)-3-bromo-5-chloro-2-[(Z)-1-chlorobut-1-enyl]hexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-3-bromo-5-chloro-2-[(Z)-1-chlorobut-1-enyl]hexa-2,4-dienoic acid
PubChem CID134396333
Molecular FormulaC10H11BrCl2O2
Molecular Weight314.01 g/mol
Exact Mass311.93
IUPAC Name(2E,4E)-3-bromo-5-chloro-2-[(Z)-1-chlorobut-1-enyl]hexa-2,4-dienoic acid
SMILESCC/C=C(Cl)/C(C(=O)O)=C(Br)\C=C(/C)Cl
InChIInChI=1S/C10H11BrCl2O2/c1-3-4-8(13)9(10(14)15)7(11)5-6(2)12/h4-5H,3H2,1-2H3,(H,14,15)/b6-5+,8-4-,9-7-
InChIKeyYWGKSJQJOROEFS-VUYYVXKKSA-N
XLogP4.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.01
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E,5Z)-4-chloro-5-methylocta-3,5-diene;ethane;ethene
CID 143348498
(2E,4E)-4-ethyl-2-methylhepta-2,4-dienoic acid
CID 11309745
(2E,4Z)-3-chloro-4-methylhepta-2,4-diene
CID 134365693
CID 158703292
CID 158703292
(3Z,8Z)-4,8-dichloroundeca-3,8-diene-5,6,7-trione
CID 88840980
(E)-2-[(E)-2-chloroprop-1-enyl]pent-2-enal
CID 88935089
methanediimine;bis(2-methylpent-2-enoic acid)
CID 173345731
2-hydroxypent-2-enoic acid
CID 20977155
(Z)-3-chlorobut-2-enoic acid;gallane
CID 173230251
(Z)-2-chlorooct-2-enoic acid
CID 101279333
4-chloro-2-methyl-4-oxobut-2-enoic acid
CID 91524187
2-methylhex-2-enoic acid;tetrahydrofluoride
CID 174467468

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3-bromo-5-chloro-2-[(Z)-1-chlorobut-1-enyl]hexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-3-bromo-5-chloro-2-[(Z)-1-chlorobut-1-enyl]hexa-2,4-dienoic acid (CID 134396333) is (2E,4E)-3-bromo-5-chloro-2-[(Z)-1-chlorobut-1-enyl]hexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-3-bromo-5-chloro-2-[(Z)-1-chlorobut-1-enyl]hexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-3-bromo-5-chloro-2-[(Z)-1-chlorobut-1-enyl]hexa-2,4-dienoic acid is CC/C=C(Cl)/C(C(=O)O)=C(Br)\C=C(/C)Cl.
What is the InChIKey of (2E,4E)-3-bromo-5-chloro-2-[(Z)-1-chlorobut-1-enyl]hexa-2,4-dienoic acid?
The InChIKey is YWGKSJQJOROEFS-VUYYVXKKSA-N. The full InChI is InChI=1S/C10H11BrCl2O2/c1-3-4-8(13)9(10(14)15)7(11)5-6(2)12/h4-5H,3H2,1-2H3,(H,14,15)/b6-5+,8-4-,9-7-.
What are the key properties of (2E,4E)-3-bromo-5-chloro-2-[(Z)-1-chlorobut-1-enyl]hexa-2,4-dienoic acid?
(2E,4E)-3-bromo-5-chloro-2-[(Z)-1-chlorobut-1-enyl]hexa-2,4-dienoic acid has a molecular weight of 314.01 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-bromo-5-chloro-2-[(Z)-1-chlorobut-1-enyl]hexa-2,4-dienoic acid is sourced from PubChem (CID 134396333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).