hexa-2,5-dienoyl chloride

C6H7ClO — CID 54421596

IUPAChexa-2,5-dienoyl chloride
SMILESC=CCC=CC(=O)Cl
InChIInChI=1S/C6H7ClO/c1-2-3-4-5-6(7)8/h2,4-5H,1,3H2
InChIKeyWBFAQBYAUNKLBC-UHFFFAOYSA-N
MW130.57 g/mol
LogP1.88
Rot. Bonds3

About hexa-2,5-dienoyl chloride

hexa-2,5-dienoyl chloride (PubChem CID 54421596) has the molecular formula C6H7ClO and a molecular weight of 130.57 g/mol. Its IUPAC name is hexa-2,5-dienoyl chloride.

Molecular Properties

Compound Namehexa-2,5-dienoyl chloride
PubChem CID54421596
Molecular FormulaC6H7ClO
Molecular Weight130.57 g/mol
Exact Mass130.02
IUPAC Namehexa-2,5-dienoyl chloride
SMILESC=CCC=CC(=O)Cl
InChIInChI=1S/C6H7ClO/c1-2-3-4-5-6(7)8/h2,4-5H,1,3H2
InChIKeyWBFAQBYAUNKLBC-UHFFFAOYSA-N
XLogP1.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.57
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexa-2,5-dienoyl chloride?
The IUPAC name of hexa-2,5-dienoyl chloride (CID 54421596) is hexa-2,5-dienoyl chloride.
What is the SMILES notation for hexa-2,5-dienoyl chloride?
The canonical SMILES for hexa-2,5-dienoyl chloride is C=CCC=CC(=O)Cl.
What is the InChIKey of hexa-2,5-dienoyl chloride?
The InChIKey is WBFAQBYAUNKLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClO/c1-2-3-4-5-6(7)8/h2,4-5H,1,3H2.
What are the key properties of hexa-2,5-dienoyl chloride?
hexa-2,5-dienoyl chloride has a molecular weight of 130.57 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-2,5-dienoyl chloride is sourced from PubChem (CID 54421596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).