(1E,3Z)-1-chloro-4-methylhexa-1,3,5-triene

C7H9Cl — CID 87415346

IUPAC(1E,3Z)-1-chloro-4-methylhexa-1,3,5-triene
SMILESC=C/C(C)=C\C=C\Cl
InChIInChI=1S/C7H9Cl/c1-3-7(2)5-4-6-8/h3-6H,1H2,2H3/b6-4+,7-5-
InChIKeyOURPLIXTRFXQBO-GUBXDBFYSA-N
MW128.60 g/mol
LogP2.87
Rot. Bonds2

About (1E,3Z)-1-chloro-4-methylhexa-1,3,5-triene

(1E,3Z)-1-chloro-4-methylhexa-1,3,5-triene (PubChem CID 87415346) has the molecular formula C7H9Cl and a molecular weight of 128.60 g/mol. Its IUPAC name is (1E,3Z)-1-chloro-4-methylhexa-1,3,5-triene.

Molecular Properties

Compound Name(1E,3Z)-1-chloro-4-methylhexa-1,3,5-triene
PubChem CID87415346
Molecular FormulaC7H9Cl
Molecular Weight128.60 g/mol
Exact Mass128.04
IUPAC Name(1E,3Z)-1-chloro-4-methylhexa-1,3,5-triene
SMILESC=C/C(C)=C\C=C\Cl
InChIInChI=1S/C7H9Cl/c1-3-7(2)5-4-6-8/h3-6H,1H2,2H3/b6-4+,7-5-
InChIKeyOURPLIXTRFXQBO-GUBXDBFYSA-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

(1E,3Z,5E)-1,6-dichloro-3-methylhexa-1,3,5-triene
CID 88535006
3-methylnona-1,3,5-triene
CID 154088357
(3Z,5Z)-3-methylnona-1,3,5-triene
CID 144680511
3,7-dimethylnona-1,3,5,7-tetraene
CID 54076671
(3E)-3-methylhexa-1,3,5-triene
CID 5367380
methane;(3E,5Z,7Z)-3-methylnona-1,3,5,7-tetraene
CID 144724119
(3Z,5E)-7,7,7-trifluoro-3-methylhepta-1,3,5-triene
CID 89192283
(3Z,5E)-3,7-dimethylocta-1,3,5-triene
CID 6436632
(Z)-but-2-ene;(3E,5Z)-3,6-dimethylocta-1,3,5,7-tetraene
CID 163402506
(1E,3E,5E,7E,9E)-N,10-dimethyldodeca-1,3,5,7,9,11-hexaen-1-amine
CID 20710682
(3E,5Z)-3-chloro-6-methylocta-1,3,5,7-tetraene;ethane
CID 143902080
ethane;ethene;(3Z)-3-methylhexa-1,3,5-triene
CID 145383595

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-1-chloro-4-methylhexa-1,3,5-triene?
The IUPAC name of (1E,3Z)-1-chloro-4-methylhexa-1,3,5-triene (CID 87415346) is (1E,3Z)-1-chloro-4-methylhexa-1,3,5-triene.
What is the SMILES notation for (1E,3Z)-1-chloro-4-methylhexa-1,3,5-triene?
The canonical SMILES for (1E,3Z)-1-chloro-4-methylhexa-1,3,5-triene is C=C/C(C)=C\C=C\Cl.
What is the InChIKey of (1E,3Z)-1-chloro-4-methylhexa-1,3,5-triene?
The InChIKey is OURPLIXTRFXQBO-GUBXDBFYSA-N. The full InChI is InChI=1S/C7H9Cl/c1-3-7(2)5-4-6-8/h3-6H,1H2,2H3/b6-4+,7-5-.
What are the key properties of (1E,3Z)-1-chloro-4-methylhexa-1,3,5-triene?
(1E,3Z)-1-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 (1E,3Z)-1-chloro-4-methylhexa-1,3,5-triene is sourced from PubChem (CID 87415346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).