5-chloro-5-propylcyclohexa-1,3-diene

C9H13Cl — CID 19378283

IUPAC5-chloro-5-propylcyclohexa-1,3-diene
SMILESCCCC1(Cl)C=CC=CC1
InChIInChI=1S/C9H13Cl/c1-2-6-9(10)7-4-3-5-8-9/h3-5,7H,2,6,8H2,1H3
InChIKeyJSFFCNYTSSFGDM-UHFFFAOYSA-N
MW156.66 g/mol
LogP3.28
Rot. Bonds2

About 5-chloro-5-propylcyclohexa-1,3-diene

5-chloro-5-propylcyclohexa-1,3-diene (PubChem CID 19378283) has the molecular formula C9H13Cl and a molecular weight of 156.66 g/mol. Its IUPAC name is 5-chloro-5-propylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-5-propylcyclohexa-1,3-diene
PubChem CID19378283
Molecular FormulaC9H13Cl
Molecular Weight156.66 g/mol
Exact Mass156.07
IUPAC Name5-chloro-5-propylcyclohexa-1,3-diene
SMILESCCCC1(Cl)C=CC=CC1
InChIInChI=1S/C9H13Cl/c1-2-6-9(10)7-4-3-5-8-9/h3-5,7H,2,6,8H2,1H3
InChIKeyJSFFCNYTSSFGDM-UHFFFAOYSA-N
XLogP3.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.66
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-5-propylcyclohexa-1,3-diene?
The IUPAC name of 5-chloro-5-propylcyclohexa-1,3-diene (CID 19378283) is 5-chloro-5-propylcyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-5-propylcyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-5-propylcyclohexa-1,3-diene is CCCC1(Cl)C=CC=CC1.
What is the InChIKey of 5-chloro-5-propylcyclohexa-1,3-diene?
The InChIKey is JSFFCNYTSSFGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl/c1-2-6-9(10)7-4-3-5-8-9/h3-5,7H,2,6,8H2,1H3.
What are the key properties of 5-chloro-5-propylcyclohexa-1,3-diene?
5-chloro-5-propylcyclohexa-1,3-diene has a molecular weight of 156.66 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-5-propylcyclohexa-1,3-diene is sourced from PubChem (CID 19378283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).