cyclooct-4-ene-1-carbonyl chloride

C9H13ClO — CID 53426583

IUPACcyclooct-4-ene-1-carbonyl chloride
SMILESO=C(Cl)C1CCC=CCCC1
InChIInChI=1S/C9H13ClO/c10-9(11)8-6-4-2-1-3-5-7-8/h1-2,8H,3-7H2
InChIKeyRFKDIUNJEUZAJC-UHFFFAOYSA-N
MW172.66 g/mol
LogP2.89
Rot. Bonds1

About cyclooct-4-ene-1-carbonyl chloride

cyclooct-4-ene-1-carbonyl chloride (PubChem CID 53426583) has the molecular formula C9H13ClO and a molecular weight of 172.66 g/mol. Its IUPAC name is cyclooct-4-ene-1-carbonyl chloride.

Molecular Properties

Compound Namecyclooct-4-ene-1-carbonyl chloride
PubChem CID53426583
Molecular FormulaC9H13ClO
Molecular Weight172.66 g/mol
Exact Mass172.07
IUPAC Namecyclooct-4-ene-1-carbonyl chloride
SMILESO=C(Cl)C1CCC=CCCC1
InChIInChI=1S/C9H13ClO/c10-9(11)8-6-4-2-1-3-5-7-8/h1-2,8H,3-7H2
InChIKeyRFKDIUNJEUZAJC-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.66
LogP ≤ 52.89
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'}

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Frequently Asked Questions

What is the IUPAC name of cyclooct-4-ene-1-carbonyl chloride?
The IUPAC name of cyclooct-4-ene-1-carbonyl chloride (CID 53426583) is cyclooct-4-ene-1-carbonyl chloride.
What is the SMILES notation for cyclooct-4-ene-1-carbonyl chloride?
The canonical SMILES for cyclooct-4-ene-1-carbonyl chloride is O=C(Cl)C1CCC=CCCC1.
What is the InChIKey of cyclooct-4-ene-1-carbonyl chloride?
The InChIKey is RFKDIUNJEUZAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO/c10-9(11)8-6-4-2-1-3-5-7-8/h1-2,8H,3-7H2.
What are the key properties of cyclooct-4-ene-1-carbonyl chloride?
cyclooct-4-ene-1-carbonyl chloride has a molecular weight of 172.66 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooct-4-ene-1-carbonyl chloride is sourced from PubChem (CID 53426583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).