2,5-dichloro-3-methylhept-2-ene

C8H14Cl2 — CID 123684021

IUPAC2,5-dichloro-3-methylhept-2-ene
SMILESCCC(Cl)CC(C)=C(C)Cl
InChIInChI=1S/C8H14Cl2/c1-4-8(10)5-6(2)7(3)9/h8H,4-5H2,1-3H3
InChIKeyLKKSLKBWDLLYKC-UHFFFAOYSA-N
MW181.11 g/mol
LogP3.93
Rot. Bonds3

About 2,5-dichloro-3-methylhept-2-ene

2,5-dichloro-3-methylhept-2-ene (PubChem CID 123684021) has the molecular formula C8H14Cl2 and a molecular weight of 181.11 g/mol. Its IUPAC name is 2,5-dichloro-3-methylhept-2-ene.

Molecular Properties

Compound Name2,5-dichloro-3-methylhept-2-ene
PubChem CID123684021
Molecular FormulaC8H14Cl2
Molecular Weight181.11 g/mol
Exact Mass180.05
IUPAC Name2,5-dichloro-3-methylhept-2-ene
SMILESCCC(Cl)CC(C)=C(C)Cl
InChIInChI=1S/C8H14Cl2/c1-4-8(10)5-6(2)7(3)9/h8H,4-5H2,1-3H3
InChIKeyLKKSLKBWDLLYKC-UHFFFAOYSA-N
XLogP3.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.11
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-methylhept-2-ene?
The IUPAC name of 2,5-dichloro-3-methylhept-2-ene (CID 123684021) is 2,5-dichloro-3-methylhept-2-ene.
What is the SMILES notation for 2,5-dichloro-3-methylhept-2-ene?
The canonical SMILES for 2,5-dichloro-3-methylhept-2-ene is CCC(Cl)CC(C)=C(C)Cl.
What is the InChIKey of 2,5-dichloro-3-methylhept-2-ene?
The InChIKey is LKKSLKBWDLLYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14Cl2/c1-4-8(10)5-6(2)7(3)9/h8H,4-5H2,1-3H3.
What are the key properties of 2,5-dichloro-3-methylhept-2-ene?
2,5-dichloro-3-methylhept-2-ene has a molecular weight of 181.11 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-methylhept-2-ene is sourced from PubChem (CID 123684021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).