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

C7H9Cl — CID 123411811

IUPAC3-chloro-4-methylhexa-1,3,5-triene
SMILESC=CC(C)=C(Cl)C=C
InChIInChI=1S/C7H9Cl/c1-4-6(3)7(8)5-2/h4-5H,1-2H2,3H3
InChIKeyFPSHARPYJIAKNR-UHFFFAOYSA-N
MW128.60 g/mol
LogP2.87
Rot. Bonds2

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

3-chloro-4-methylhexa-1,3,5-triene (PubChem CID 123411811) has the molecular formula C7H9Cl and a molecular weight of 128.60 g/mol. Its IUPAC name is 3-chloro-4-methylhexa-1,3,5-triene.

Molecular Properties

Compound Name3-chloro-4-methylhexa-1,3,5-triene
PubChem CID123411811
Molecular FormulaC7H9Cl
Molecular Weight128.60 g/mol
Exact Mass128.04
IUPAC Name3-chloro-4-methylhexa-1,3,5-triene
SMILESC=CC(C)=C(Cl)C=C
InChIInChI=1S/C7H9Cl/c1-4-6(3)7(8)5-2/h4-5H,1-2H2,3H3
InChIKeyFPSHARPYJIAKNR-UHFFFAOYSA-N
XLogP2.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.60
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3E,5E)-4-chloro-3,6-dimethylocta-1,3,5,7-tetraene
CID 139683602
3,4-dichloropenta-1,3-diene
CID 91053470
(3E)-3,4-dichloropenta-1,3-diene
CID 167302623
(3E,5E)-5-chloro-3,6-dimethylocta-3,5,7-trien-2-one
CID 155358709
3,4-dimethylpenta-1,3-diene
CID 6713443
3,4,5-trichloropenta-1,3-diene
CID 174775530
(2E,4E)-5-chloro-3-methylhepta-2,4,6-trien-2-amine
CID 134173997
(3E)-4-chloro-N,3-dimethylhexa-1,3,5-trien-2-amine
CID 142239286
(3Z)-4-chloro-2,2-dimethylhexa-3,5-dien-3-ol
CID 139377074
ethane;3-ethenyl-4-methylhexa-1,3,5-triene
CID 162531355
3-methylpenta-2,4-dien-2-amine
CID 141358440
(3E,5Z)-3-chloro-5-ethyl-4-methylhepta-1,3,5-triene
CID 144845951

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methylhexa-1,3,5-triene?
The IUPAC name of 3-chloro-4-methylhexa-1,3,5-triene (CID 123411811) is 3-chloro-4-methylhexa-1,3,5-triene.
What is the SMILES notation for 3-chloro-4-methylhexa-1,3,5-triene?
The canonical SMILES for 3-chloro-4-methylhexa-1,3,5-triene is C=CC(C)=C(Cl)C=C.
What is the InChIKey of 3-chloro-4-methylhexa-1,3,5-triene?
The InChIKey is FPSHARPYJIAKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl/c1-4-6(3)7(8)5-2/h4-5H,1-2H2,3H3.
What are the key properties of 3-chloro-4-methylhexa-1,3,5-triene?
3-chloro-4-methylhexa-1,3,5-triene has a molecular weight of 128.60 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methylhexa-1,3,5-triene is sourced from PubChem (CID 123411811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).