(E)-1-chloro-4-(1-ethoxyethoxy)-2-methylbut-2-ene

C9H17ClO2 — CID 5366373

IUPAC(E)-1-chloro-4-(1-ethoxyethoxy)-2-methylbut-2-ene
SMILESCCOC(C)OC/C=C(\C)CCl
InChIInChI=1S/C9H17ClO2/c1-4-11-9(3)12-6-5-8(2)7-10/h5,9H,4,6-7H2,1-3H3/b8-5+
InChIKeyMEKAFLWJDRNELW-VMPITWQZSA-N
MW192.69 g/mol
LogP2.57
Rot. Bonds6

About (E)-1-chloro-4-(1-ethoxyethoxy)-2-methylbut-2-ene

(E)-1-chloro-4-(1-ethoxyethoxy)-2-methylbut-2-ene (PubChem CID 5366373) has the molecular formula C9H17ClO2 and a molecular weight of 192.69 g/mol. Its IUPAC name is (E)-1-chloro-4-(1-ethoxyethoxy)-2-methylbut-2-ene.

Molecular Properties

Compound Name(E)-1-chloro-4-(1-ethoxyethoxy)-2-methylbut-2-ene
PubChem CID5366373
Molecular FormulaC9H17ClO2
Molecular Weight192.69 g/mol
Exact Mass192.09
IUPAC Name(E)-1-chloro-4-(1-ethoxyethoxy)-2-methylbut-2-ene
SMILESCCOC(C)OC/C=C(\C)CCl
InChIInChI=1S/C9H17ClO2/c1-4-11-9(3)12-6-5-8(2)7-10/h5,9H,4,6-7H2,1-3H3/b8-5+
InChIKeyMEKAFLWJDRNELW-VMPITWQZSA-N
XLogP2.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (E)-1-chloro-4-(1-ethoxyethoxy)-2-methylbut-2-ene?
The IUPAC name of (E)-1-chloro-4-(1-ethoxyethoxy)-2-methylbut-2-ene (CID 5366373) is (E)-1-chloro-4-(1-ethoxyethoxy)-2-methylbut-2-ene.
What is the SMILES notation for (E)-1-chloro-4-(1-ethoxyethoxy)-2-methylbut-2-ene?
The canonical SMILES for (E)-1-chloro-4-(1-ethoxyethoxy)-2-methylbut-2-ene is CCOC(C)OC/C=C(\C)CCl.
What is the InChIKey of (E)-1-chloro-4-(1-ethoxyethoxy)-2-methylbut-2-ene?
The InChIKey is MEKAFLWJDRNELW-VMPITWQZSA-N. The full InChI is InChI=1S/C9H17ClO2/c1-4-11-9(3)12-6-5-8(2)7-10/h5,9H,4,6-7H2,1-3H3/b8-5+.
What are the key properties of (E)-1-chloro-4-(1-ethoxyethoxy)-2-methylbut-2-ene?
(E)-1-chloro-4-(1-ethoxyethoxy)-2-methylbut-2-ene has a molecular weight of 192.69 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-chloro-4-(1-ethoxyethoxy)-2-methylbut-2-ene is sourced from PubChem (CID 5366373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).