(3E)-2,5-bis(chloromethyl)hexa-1,3,5-triene

C8H10Cl2 — CID 6435425

IUPAC(3E)-2,5-bis(chloromethyl)hexa-1,3,5-triene
SMILESC=C(/C=C/C(=C)CCl)CCl
InChIInChI=1S/C8H10Cl2/c1-7(5-9)3-4-8(2)6-10/h3-4H,1-2,5-6H2/b4-3+
InChIKeyATWDGIMLRXDPPE-ONEGZZNKSA-N
MW177.07 g/mol
LogP3.13
Rot. Bonds4

About (3E)-2,5-bis(chloromethyl)hexa-1,3,5-triene

(3E)-2,5-bis(chloromethyl)hexa-1,3,5-triene (PubChem CID 6435425) has the molecular formula C8H10Cl2 and a molecular weight of 177.07 g/mol. Its IUPAC name is (3E)-2,5-bis(chloromethyl)hexa-1,3,5-triene.

Molecular Properties

Compound Name(3E)-2,5-bis(chloromethyl)hexa-1,3,5-triene
PubChem CID6435425
Molecular FormulaC8H10Cl2
Molecular Weight177.07 g/mol
Exact Mass176.02
IUPAC Name(3E)-2,5-bis(chloromethyl)hexa-1,3,5-triene
SMILESC=C(/C=C/C(=C)CCl)CCl
InChIInChI=1S/C8H10Cl2/c1-7(5-9)3-4-8(2)6-10/h3-4H,1-2,5-6H2/b4-3+
InChIKeyATWDGIMLRXDPPE-ONEGZZNKSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.07
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-2,5-bis(chloromethyl)hexa-1,3,5-triene?
The IUPAC name of (3E)-2,5-bis(chloromethyl)hexa-1,3,5-triene (CID 6435425) is (3E)-2,5-bis(chloromethyl)hexa-1,3,5-triene.
What is the SMILES notation for (3E)-2,5-bis(chloromethyl)hexa-1,3,5-triene?
The canonical SMILES for (3E)-2,5-bis(chloromethyl)hexa-1,3,5-triene is C=C(/C=C/C(=C)CCl)CCl.
What is the InChIKey of (3E)-2,5-bis(chloromethyl)hexa-1,3,5-triene?
The InChIKey is ATWDGIMLRXDPPE-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H10Cl2/c1-7(5-9)3-4-8(2)6-10/h3-4H,1-2,5-6H2/b4-3+.
What are the key properties of (3E)-2,5-bis(chloromethyl)hexa-1,3,5-triene?
(3E)-2,5-bis(chloromethyl)hexa-1,3,5-triene has a molecular weight of 177.07 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2,5-bis(chloromethyl)hexa-1,3,5-triene is sourced from PubChem (CID 6435425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).