5-chloro-4-ethenylhexa-3,5-dienoic acid

C8H9ClO2 — CID 57084398

IUPAC5-chloro-4-ethenylhexa-3,5-dienoic acid
SMILESC=CC(=CCC(=O)O)C(=C)Cl
InChIInChI=1S/C8H9ClO2/c1-3-7(6(2)9)4-5-8(10)11/h3-4H,1-2,5H2,(H,10,11)
InChIKeyNEOFUUWSWPPKRA-UHFFFAOYSA-N
MW172.61 g/mol
LogP2.33
Rot. Bonds4

About 5-chloro-4-ethenylhexa-3,5-dienoic acid

5-chloro-4-ethenylhexa-3,5-dienoic acid (PubChem CID 57084398) has the molecular formula C8H9ClO2 and a molecular weight of 172.61 g/mol. Its IUPAC name is 5-chloro-4-ethenylhexa-3,5-dienoic acid.

Molecular Properties

Compound Name5-chloro-4-ethenylhexa-3,5-dienoic acid
PubChem CID57084398
Molecular FormulaC8H9ClO2
Molecular Weight172.61 g/mol
Exact Mass172.03
IUPAC Name5-chloro-4-ethenylhexa-3,5-dienoic acid
SMILESC=CC(=CCC(=O)O)C(=C)Cl
InChIInChI=1S/C8H9ClO2/c1-3-7(6(2)9)4-5-8(10)11/h3-4H,1-2,5H2,(H,10,11)
InChIKeyNEOFUUWSWPPKRA-UHFFFAOYSA-N
XLogP2.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-ethenylhexa-3,5-dienoic acid?
The IUPAC name of 5-chloro-4-ethenylhexa-3,5-dienoic acid (CID 57084398) is 5-chloro-4-ethenylhexa-3,5-dienoic acid.
What is the SMILES notation for 5-chloro-4-ethenylhexa-3,5-dienoic acid?
The canonical SMILES for 5-chloro-4-ethenylhexa-3,5-dienoic acid is C=CC(=CCC(=O)O)C(=C)Cl.
What is the InChIKey of 5-chloro-4-ethenylhexa-3,5-dienoic acid?
The InChIKey is NEOFUUWSWPPKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2/c1-3-7(6(2)9)4-5-8(10)11/h3-4H,1-2,5H2,(H,10,11).
What are the key properties of 5-chloro-4-ethenylhexa-3,5-dienoic acid?
5-chloro-4-ethenylhexa-3,5-dienoic acid has a molecular weight of 172.61 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-ethenylhexa-3,5-dienoic acid is sourced from PubChem (CID 57084398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).