chloromethyl (2E,4E)-hexa-2,4-dienoate

C7H9ClO2 — CID 88646612

IUPACchloromethyl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCCl
InChIInChI=1S/C7H9ClO2/c1-2-3-4-5-7(9)10-6-8/h2-5H,6H2,1H3/b3-2+,5-4+
InChIKeyKUVYSCVOEWIDOM-MQQKCMAXSA-N
MW160.60 g/mol
LogP1.86
Rot. Bonds3

About chloromethyl (2E,4E)-hexa-2,4-dienoate

chloromethyl (2E,4E)-hexa-2,4-dienoate (PubChem CID 88646612) has the molecular formula C7H9ClO2 and a molecular weight of 160.60 g/mol. Its IUPAC name is chloromethyl (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Namechloromethyl (2E,4E)-hexa-2,4-dienoate
PubChem CID88646612
Molecular FormulaC7H9ClO2
Molecular Weight160.60 g/mol
Exact Mass160.03
IUPAC Namechloromethyl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCCl
InChIInChI=1S/C7H9ClO2/c1-2-3-4-5-7(9)10-6-8/h2-5H,6H2,1H3/b3-2+,5-4+
InChIKeyKUVYSCVOEWIDOM-MQQKCMAXSA-N
XLogP1.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.60
LogP ≤ 51.86
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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Related Compounds

2-hexa-2,4-dienoyloxyethyl hexa-2,4-dienoate
CID 54422088
bis(chloromethyl) but-2-enedioate
CID 57287087
hexa-2,4-dienyl hexa-2,4-dienoate
CID 90852778
2-hexa-2,4-dienoyloxyacetic acid
CID 90794032
butyl (2Z,4E)-hexa-2,4-dienoate
CID 92529716
2,2,2-trifluoroethyl (2E,4E)-hexa-2,4-dienoate
CID 101257475
[3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2-[[3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2,2-bis[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propoxy]methyl]-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propyl] (2E,4E)-hexa-2,4-dienoate
CID 141046794
(2-ethoxy-2-oxoethyl) (2E,4E)-hexa-2,4-dienoate
CID 88693604
potassium;butyl (2E,4E)-hexa-2,4-dienoate;hydride
CID 173308758
potassium;hydride;methyl (2E,4E)-hexa-2,4-dienoate
CID 173249378
potassium;sodium;[(2E,4E)-hexa-2,4-dienoyl] (2E,4E)-hexa-2,4-dieneperoxoate;hydride
CID 173044969
potassium;(2E,4E)-hexa-2,4-dieneperoxoic acid;hydride
CID 174428854

Frequently Asked Questions

What is the IUPAC name of chloromethyl (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of chloromethyl (2E,4E)-hexa-2,4-dienoate (CID 88646612) is chloromethyl (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for chloromethyl (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for chloromethyl (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OCCl.
What is the InChIKey of chloromethyl (2E,4E)-hexa-2,4-dienoate?
The InChIKey is KUVYSCVOEWIDOM-MQQKCMAXSA-N. The full InChI is InChI=1S/C7H9ClO2/c1-2-3-4-5-7(9)10-6-8/h2-5H,6H2,1H3/b3-2+,5-4+.
What are the key properties of chloromethyl (2E,4E)-hexa-2,4-dienoate?
chloromethyl (2E,4E)-hexa-2,4-dienoate has a molecular weight of 160.60 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 88646612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).