5-chloro-3-methylhexa-1,4-diene

C7H11Cl — CID 90793213

IUPAC5-chloro-3-methylhexa-1,4-diene
SMILESC=CC(C)C=C(C)Cl
InChIInChI=1S/C7H11Cl/c1-4-6(2)5-7(3)8/h4-6H,1H2,2-3H3
InChIKeyJBHPBGJHLXSUIO-UHFFFAOYSA-N
MW130.62 g/mol
LogP2.95
Rot. Bonds2

About 5-chloro-3-methylhexa-1,4-diene

5-chloro-3-methylhexa-1,4-diene (PubChem CID 90793213) has the molecular formula C7H11Cl and a molecular weight of 130.62 g/mol. Its IUPAC name is 5-chloro-3-methylhexa-1,4-diene.

Molecular Properties

Compound Name5-chloro-3-methylhexa-1,4-diene
PubChem CID90793213
Molecular FormulaC7H11Cl
Molecular Weight130.62 g/mol
Exact Mass130.05
IUPAC Name5-chloro-3-methylhexa-1,4-diene
SMILESC=CC(C)C=C(C)Cl
InChIInChI=1S/C7H11Cl/c1-4-6(2)5-7(3)8/h4-6H,1H2,2-3H3
InChIKeyJBHPBGJHLXSUIO-UHFFFAOYSA-N
XLogP2.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.62
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methylhexa-1,4-diene?
The IUPAC name of 5-chloro-3-methylhexa-1,4-diene (CID 90793213) is 5-chloro-3-methylhexa-1,4-diene.
What is the SMILES notation for 5-chloro-3-methylhexa-1,4-diene?
The canonical SMILES for 5-chloro-3-methylhexa-1,4-diene is C=CC(C)C=C(C)Cl.
What is the InChIKey of 5-chloro-3-methylhexa-1,4-diene?
The InChIKey is JBHPBGJHLXSUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Cl/c1-4-6(2)5-7(3)8/h4-6H,1H2,2-3H3.
What are the key properties of 5-chloro-3-methylhexa-1,4-diene?
5-chloro-3-methylhexa-1,4-diene has a molecular weight of 130.62 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methylhexa-1,4-diene is sourced from PubChem (CID 90793213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).