1,3-dichloro-2-methylpropane;(E)-1,3-dichloro-2-methylprop-1-ene;3,3-dichloro-2-methylprop-1-ene

C12H20Cl6 — CID 6437867

IUPAC1,3-dichloro-2-methylpropane;(E)-1,3-dichloro-2-methylprop-1-ene;3,3-dichloro-2-methylprop-1-ene
SMILESC/C(=C\Cl)CCl.C=C(C)C(Cl)Cl.CC(CCl)CCl
InChIInChI=1S/C4H8Cl2.2C4H6Cl2/c2*1-4(2-5)3-6;1-3(2)4(5)6/h4H,2-3H2,1H3;2H,3H2,1H3;4H,1H2,2H3/b;4-2+;
InChIKeyYNPIDJWKKHGXAK-ADXGFCJISA-N
MW377.01 g/mol
LogP6.83
Rot. Bonds4

About 1,3-dichloro-2-methylpropane;(E)-1,3-dichloro-2-methylprop-1-ene;3,3-dichloro-2-methylprop-1-ene

1,3-dichloro-2-methylpropane;(E)-1,3-dichloro-2-methylprop-1-ene;3,3-dichloro-2-methylprop-1-ene (PubChem CID 6437867) has the molecular formula C12H20Cl6 and a molecular weight of 377.01 g/mol. Its IUPAC name is 1,3-dichloro-2-methylpropane;(E)-1,3-dichloro-2-methylprop-1-ene;3,3-dichloro-2-methylprop-1-ene.

Molecular Properties

Compound Name1,3-dichloro-2-methylpropane;(E)-1,3-dichloro-2-methylprop-1-ene;3,3-dichloro-2-methylprop-1-ene
PubChem CID6437867
Molecular FormulaC12H20Cl6
Molecular Weight377.01 g/mol
Exact Mass373.97
IUPAC Name1,3-dichloro-2-methylpropane;(E)-1,3-dichloro-2-methylprop-1-ene;3,3-dichloro-2-methylprop-1-ene
SMILESC/C(=C\Cl)CCl.C=C(C)C(Cl)Cl.CC(CCl)CCl
InChIInChI=1S/C4H8Cl2.2C4H6Cl2/c2*1-4(2-5)3-6;1-3(2)4(5)6/h4H,2-3H2,1H3;2H,3H2,1H3;4H,1H2,2H3/b;4-2+;
InChIKeyYNPIDJWKKHGXAK-ADXGFCJISA-N
XLogP6.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.01
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-methylpropane;(E)-1,3-dichloro-2-methylprop-1-ene;3,3-dichloro-2-methylprop-1-ene?
The IUPAC name of 1,3-dichloro-2-methylpropane;(E)-1,3-dichloro-2-methylprop-1-ene;3,3-dichloro-2-methylprop-1-ene (CID 6437867) is 1,3-dichloro-2-methylpropane;(E)-1,3-dichloro-2-methylprop-1-ene;3,3-dichloro-2-methylprop-1-ene.
What is the SMILES notation for 1,3-dichloro-2-methylpropane;(E)-1,3-dichloro-2-methylprop-1-ene;3,3-dichloro-2-methylprop-1-ene?
The canonical SMILES for 1,3-dichloro-2-methylpropane;(E)-1,3-dichloro-2-methylprop-1-ene;3,3-dichloro-2-methylprop-1-ene is C/C(=C\Cl)CCl.C=C(C)C(Cl)Cl.CC(CCl)CCl.
What is the InChIKey of 1,3-dichloro-2-methylpropane;(E)-1,3-dichloro-2-methylprop-1-ene;3,3-dichloro-2-methylprop-1-ene?
The InChIKey is YNPIDJWKKHGXAK-ADXGFCJISA-N. The full InChI is InChI=1S/C4H8Cl2.2C4H6Cl2/c2*1-4(2-5)3-6;1-3(2)4(5)6/h4H,2-3H2,1H3;2H,3H2,1H3;4H,1H2,2H3/b;4-2+;.
What are the key properties of 1,3-dichloro-2-methylpropane;(E)-1,3-dichloro-2-methylprop-1-ene;3,3-dichloro-2-methylprop-1-ene?
1,3-dichloro-2-methylpropane;(E)-1,3-dichloro-2-methylprop-1-ene;3,3-dichloro-2-methylprop-1-ene has a molecular weight of 377.01 g/mol, XLogP of 6.83, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-methylpropane;(E)-1,3-dichloro-2-methylprop-1-ene;3,3-dichloro-2-methylprop-1-ene is sourced from PubChem (CID 6437867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).