(3Z)-6-bromo-2,7-dichloro-3-(chloromethylidene)-7-methyloct-1-ene

C20H28Br2Cl6 — CID 6518123

IUPAC(3Z)-6-bromo-2,7-dichloro-3-(chloromethylidene)-7-methyloct-1-ene
SMILESC=C(Cl)/C(=C\Cl)CCC(Br)C(C)(C)Cl.C=C(Cl)/C(=C\Cl)CCC(Br)C(C)(C)Cl
InChIInChI=1S/2C10H14BrCl3/c2*1-7(13)8(6-12)4-5-9(11)10(2,3)14/h2*6,9H,1,4-5H2,2-3H3/b2*8-6-
InChIKeyUSYDWFYCSNPBNV-HFSICSMJSA-N
MW640.97 g/mol
LogP10.85
Rot. Bonds10

About (3Z)-6-bromo-2,7-dichloro-3-(chloromethylidene)-7-methyloct-1-ene

(3Z)-6-bromo-2,7-dichloro-3-(chloromethylidene)-7-methyloct-1-ene (PubChem CID 6518123) has the molecular formula C20H28Br2Cl6 and a molecular weight of 640.97 g/mol. Its IUPAC name is (3Z)-6-bromo-2,7-dichloro-3-(chloromethylidene)-7-methyloct-1-ene.

Molecular Properties

Compound Name(3Z)-6-bromo-2,7-dichloro-3-(chloromethylidene)-7-methyloct-1-ene
PubChem CID6518123
Molecular FormulaC20H28Br2Cl6
Molecular Weight640.97 g/mol
Exact Mass635.87
IUPAC Name(3Z)-6-bromo-2,7-dichloro-3-(chloromethylidene)-7-methyloct-1-ene
SMILESC=C(Cl)/C(=C\Cl)CCC(Br)C(C)(C)Cl.C=C(Cl)/C(=C\Cl)CCC(Br)C(C)(C)Cl
InChIInChI=1S/2C10H14BrCl3/c2*1-7(13)8(6-12)4-5-9(11)10(2,3)14/h2*6,9H,1,4-5H2,2-3H3/b2*8-6-
InChIKeyUSYDWFYCSNPBNV-HFSICSMJSA-N
XLogP10.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.97
LogP ≤ 510.85
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 (3Z)-6-bromo-2,7-dichloro-3-(chloromethylidene)-7-methyloct-1-ene?
The IUPAC name of (3Z)-6-bromo-2,7-dichloro-3-(chloromethylidene)-7-methyloct-1-ene (CID 6518123) is (3Z)-6-bromo-2,7-dichloro-3-(chloromethylidene)-7-methyloct-1-ene.
What is the SMILES notation for (3Z)-6-bromo-2,7-dichloro-3-(chloromethylidene)-7-methyloct-1-ene?
The canonical SMILES for (3Z)-6-bromo-2,7-dichloro-3-(chloromethylidene)-7-methyloct-1-ene is C=C(Cl)/C(=C\Cl)CCC(Br)C(C)(C)Cl.C=C(Cl)/C(=C\Cl)CCC(Br)C(C)(C)Cl.
What is the InChIKey of (3Z)-6-bromo-2,7-dichloro-3-(chloromethylidene)-7-methyloct-1-ene?
The InChIKey is USYDWFYCSNPBNV-HFSICSMJSA-N. The full InChI is InChI=1S/2C10H14BrCl3/c2*1-7(13)8(6-12)4-5-9(11)10(2,3)14/h2*6,9H,1,4-5H2,2-3H3/b2*8-6-.
What are the key properties of (3Z)-6-bromo-2,7-dichloro-3-(chloromethylidene)-7-methyloct-1-ene?
(3Z)-6-bromo-2,7-dichloro-3-(chloromethylidene)-7-methyloct-1-ene has a molecular weight of 640.97 g/mol, XLogP of 10.85, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-bromo-2,7-dichloro-3-(chloromethylidene)-7-methyloct-1-ene is sourced from PubChem (CID 6518123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).