1-chlorohexa-1,3-diene

C6H9Cl — CID 71331340

IUPAC1-chlorohexa-1,3-diene
SMILESCCC=CC=CCl
InChIInChI=1S/C6H9Cl/c1-2-3-4-5-6-7/h3-6H,2H2,1H3
InChIKeyYNHSMXYDYCINCR-UHFFFAOYSA-N
MW116.59 g/mol
LogP2.71
Rot. Bonds2

About 1-chlorohexa-1,3-diene

1-chlorohexa-1,3-diene (PubChem CID 71331340) has the molecular formula C6H9Cl and a molecular weight of 116.59 g/mol. Its IUPAC name is 1-chlorohexa-1,3-diene.

Molecular Properties

Compound Name1-chlorohexa-1,3-diene
PubChem CID71331340
Molecular FormulaC6H9Cl
Molecular Weight116.59 g/mol
Exact Mass116.04
IUPAC Name1-chlorohexa-1,3-diene
SMILESCCC=CC=CCl
InChIInChI=1S/C6H9Cl/c1-2-3-4-5-6-7/h3-6H,2H2,1H3
InChIKeyYNHSMXYDYCINCR-UHFFFAOYSA-N
XLogP2.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.59
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chlorohexa-1,3-diene?
The IUPAC name of 1-chlorohexa-1,3-diene (CID 71331340) is 1-chlorohexa-1,3-diene.
What is the SMILES notation for 1-chlorohexa-1,3-diene?
The canonical SMILES for 1-chlorohexa-1,3-diene is CCC=CC=CCl.
What is the InChIKey of 1-chlorohexa-1,3-diene?
The InChIKey is YNHSMXYDYCINCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Cl/c1-2-3-4-5-6-7/h3-6H,2H2,1H3.
What are the key properties of 1-chlorohexa-1,3-diene?
1-chlorohexa-1,3-diene has a molecular weight of 116.59 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorohexa-1,3-diene is sourced from PubChem (CID 71331340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).