6-chlorohexa-1,3,5-trienyl acetate

C8H9ClO2 — CID 174570598

IUPAC6-chlorohexa-1,3,5-trienyl acetate
SMILESCC(=O)OC=CC=CC=CCl
InChIInChI=1S/C8H9ClO2/c1-8(10)11-7-5-3-2-4-6-9/h2-7H,1H3
InChIKeyHSFWVGMDEVMJSZ-UHFFFAOYSA-N
MW172.61 g/mol
LogP2.37
Rot. Bonds3

About 6-chlorohexa-1,3,5-trienyl acetate

6-chlorohexa-1,3,5-trienyl acetate (PubChem CID 174570598) has the molecular formula C8H9ClO2 and a molecular weight of 172.61 g/mol. Its IUPAC name is 6-chlorohexa-1,3,5-trienyl acetate.

Molecular Properties

Compound Name6-chlorohexa-1,3,5-trienyl acetate
PubChem CID174570598
Molecular FormulaC8H9ClO2
Molecular Weight172.61 g/mol
Exact Mass172.03
IUPAC Name6-chlorohexa-1,3,5-trienyl acetate
SMILESCC(=O)OC=CC=CC=CCl
InChIInChI=1S/C8H9ClO2/c1-8(10)11-7-5-3-2-4-6-9/h2-7H,1H3
InChIKeyHSFWVGMDEVMJSZ-UHFFFAOYSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-chloroethenyl acetate;ethene
CID 175726418
6-acetyloxyhexa-3,5-dienoic acid
CID 173426728
[(E)-prop-1-enyl] acetate
CID 637917
octa-1,3-dienyl acetate
CID 54107935
but-1-enyl acetate;hydrofluoride
CID 172761898
2-ethoxyethenyl acetate
CID 548203
[(1E,3E)-heptadeca-1,3-dienyl] acetate
CID 135332225
[(1Z)-hexadeca-1,3-dienyl] acetate
CID 154504226
[(E)-3-hydroperoxyprop-1-enyl] acetate
CID 23268909
8-acetyloxyocta-5,7-dienyl acetate
CID 173275738
3-methylsulfanylprop-1-enyl acetate
CID 54439354
2-(chlorooxyamino)ethenyl acetate
CID 56995616

Frequently Asked Questions

What is the IUPAC name of 6-chlorohexa-1,3,5-trienyl acetate?
The IUPAC name of 6-chlorohexa-1,3,5-trienyl acetate (CID 174570598) is 6-chlorohexa-1,3,5-trienyl acetate.
What is the SMILES notation for 6-chlorohexa-1,3,5-trienyl acetate?
The canonical SMILES for 6-chlorohexa-1,3,5-trienyl acetate is CC(=O)OC=CC=CC=CCl.
What is the InChIKey of 6-chlorohexa-1,3,5-trienyl acetate?
The InChIKey is HSFWVGMDEVMJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2/c1-8(10)11-7-5-3-2-4-6-9/h2-7H,1H3.
What are the key properties of 6-chlorohexa-1,3,5-trienyl acetate?
6-chlorohexa-1,3,5-trienyl acetate has a molecular weight of 172.61 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorohexa-1,3,5-trienyl acetate is sourced from PubChem (CID 174570598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).