1-chloro-2-(chloromethyl)-4-(methoxymethoxy)but-2-ene

C7H12Cl2O2 — CID 10943482

IUPAC1-chloro-2-(chloromethyl)-4-(methoxymethoxy)but-2-ene
SMILESCOCOCC=C(CCl)CCl
InChIInChI=1S/C7H12Cl2O2/c1-10-6-11-3-2-7(4-8)5-9/h2H,3-6H2,1H3
InChIKeyJUWHMLNNVNVPRR-UHFFFAOYSA-N
MW199.08 g/mol
LogP2.01
Rot. Bonds6

About 1-chloro-2-(chloromethyl)-4-(methoxymethoxy)but-2-ene

1-chloro-2-(chloromethyl)-4-(methoxymethoxy)but-2-ene (PubChem CID 10943482) has the molecular formula C7H12Cl2O2 and a molecular weight of 199.08 g/mol. Its IUPAC name is 1-chloro-2-(chloromethyl)-4-(methoxymethoxy)but-2-ene.

Molecular Properties

Compound Name1-chloro-2-(chloromethyl)-4-(methoxymethoxy)but-2-ene
PubChem CID10943482
Molecular FormulaC7H12Cl2O2
Molecular Weight199.08 g/mol
Exact Mass198.02
IUPAC Name1-chloro-2-(chloromethyl)-4-(methoxymethoxy)but-2-ene
SMILESCOCOCC=C(CCl)CCl
InChIInChI=1S/C7H12Cl2O2/c1-10-6-11-3-2-7(4-8)5-9/h2H,3-6H2,1H3
InChIKeyJUWHMLNNVNVPRR-UHFFFAOYSA-N
XLogP2.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.08
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(chloromethyl)-4-(methoxymethoxy)but-2-ene?
The IUPAC name of 1-chloro-2-(chloromethyl)-4-(methoxymethoxy)but-2-ene (CID 10943482) is 1-chloro-2-(chloromethyl)-4-(methoxymethoxy)but-2-ene.
What is the SMILES notation for 1-chloro-2-(chloromethyl)-4-(methoxymethoxy)but-2-ene?
The canonical SMILES for 1-chloro-2-(chloromethyl)-4-(methoxymethoxy)but-2-ene is COCOCC=C(CCl)CCl.
What is the InChIKey of 1-chloro-2-(chloromethyl)-4-(methoxymethoxy)but-2-ene?
The InChIKey is JUWHMLNNVNVPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Cl2O2/c1-10-6-11-3-2-7(4-8)5-9/h2H,3-6H2,1H3.
What are the key properties of 1-chloro-2-(chloromethyl)-4-(methoxymethoxy)but-2-ene?
1-chloro-2-(chloromethyl)-4-(methoxymethoxy)but-2-ene has a molecular weight of 199.08 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(chloromethyl)-4-(methoxymethoxy)but-2-ene is sourced from PubChem (CID 10943482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).