6-chloro-2,5-dimethylhexa-1,4-diene

C8H13Cl — CID 91415088

IUPAC6-chloro-2,5-dimethylhexa-1,4-diene
SMILESC=C(C)CC=C(C)CCl
InChIInChI=1S/C8H13Cl/c1-7(2)4-5-8(3)6-9/h5H,1,4,6H2,2-3H3
InChIKeyTYFJTHRBWBYMQF-UHFFFAOYSA-N
MW144.64 g/mol
LogP3.14
Rot. Bonds3

About 6-chloro-2,5-dimethylhexa-1,4-diene

6-chloro-2,5-dimethylhexa-1,4-diene (PubChem CID 91415088) has the molecular formula C8H13Cl and a molecular weight of 144.64 g/mol. Its IUPAC name is 6-chloro-2,5-dimethylhexa-1,4-diene.

Molecular Properties

Compound Name6-chloro-2,5-dimethylhexa-1,4-diene
PubChem CID91415088
Molecular FormulaC8H13Cl
Molecular Weight144.64 g/mol
Exact Mass144.07
IUPAC Name6-chloro-2,5-dimethylhexa-1,4-diene
SMILESC=C(C)CC=C(C)CCl
InChIInChI=1S/C8H13Cl/c1-7(2)4-5-8(3)6-9/h5H,1,4,6H2,2-3H3
InChIKeyTYFJTHRBWBYMQF-UHFFFAOYSA-N
XLogP3.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.64
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,5-dimethylhexa-1,4-diene?
The IUPAC name of 6-chloro-2,5-dimethylhexa-1,4-diene (CID 91415088) is 6-chloro-2,5-dimethylhexa-1,4-diene.
What is the SMILES notation for 6-chloro-2,5-dimethylhexa-1,4-diene?
The canonical SMILES for 6-chloro-2,5-dimethylhexa-1,4-diene is C=C(C)CC=C(C)CCl.
What is the InChIKey of 6-chloro-2,5-dimethylhexa-1,4-diene?
The InChIKey is TYFJTHRBWBYMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Cl/c1-7(2)4-5-8(3)6-9/h5H,1,4,6H2,2-3H3.
What are the key properties of 6-chloro-2,5-dimethylhexa-1,4-diene?
6-chloro-2,5-dimethylhexa-1,4-diene has a molecular weight of 144.64 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,5-dimethylhexa-1,4-diene is sourced from PubChem (CID 91415088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).