5-chloro-2,6-dimethylhepta-1,5-diene

C9H15Cl — CID 58872599

IUPAC5-chloro-2,6-dimethylhepta-1,5-diene
SMILESC=C(C)CCC(Cl)=C(C)C
InChIInChI=1S/C9H15Cl/c1-7(2)5-6-9(10)8(3)4/h1,5-6H2,2-4H3
InChIKeyLMKQGJABRINECS-UHFFFAOYSA-N
MW158.67 g/mol
LogP3.88
Rot. Bonds3

About 5-chloro-2,6-dimethylhepta-1,5-diene

5-chloro-2,6-dimethylhepta-1,5-diene (PubChem CID 58872599) has the molecular formula C9H15Cl and a molecular weight of 158.67 g/mol. Its IUPAC name is 5-chloro-2,6-dimethylhepta-1,5-diene.

Molecular Properties

Compound Name5-chloro-2,6-dimethylhepta-1,5-diene
PubChem CID58872599
Molecular FormulaC9H15Cl
Molecular Weight158.67 g/mol
Exact Mass158.09
IUPAC Name5-chloro-2,6-dimethylhepta-1,5-diene
SMILESC=C(C)CCC(Cl)=C(C)C
InChIInChI=1S/C9H15Cl/c1-7(2)5-6-9(10)8(3)4/h1,5-6H2,2-4H3
InChIKeyLMKQGJABRINECS-UHFFFAOYSA-N
XLogP3.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.67
LogP ≤ 53.88
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-2,6-dimethylhepta-1,5-diene?
The IUPAC name of 5-chloro-2,6-dimethylhepta-1,5-diene (CID 58872599) is 5-chloro-2,6-dimethylhepta-1,5-diene.
What is the SMILES notation for 5-chloro-2,6-dimethylhepta-1,5-diene?
The canonical SMILES for 5-chloro-2,6-dimethylhepta-1,5-diene is C=C(C)CCC(Cl)=C(C)C.
What is the InChIKey of 5-chloro-2,6-dimethylhepta-1,5-diene?
The InChIKey is LMKQGJABRINECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Cl/c1-7(2)5-6-9(10)8(3)4/h1,5-6H2,2-4H3.
What are the key properties of 5-chloro-2,6-dimethylhepta-1,5-diene?
5-chloro-2,6-dimethylhepta-1,5-diene has a molecular weight of 158.67 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,6-dimethylhepta-1,5-diene is sourced from PubChem (CID 58872599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).