1-[(E)-but-2-en-2-yl]oxy-2-chloro-3-methylbutane

C9H17ClO — CID 154930139

IUPAC1-[(E)-but-2-en-2-yl]oxy-2-chloro-3-methylbutane
SMILESC/C=C(\C)OCC(Cl)C(C)C
InChIInChI=1S/C9H17ClO/c1-5-8(4)11-6-9(10)7(2)3/h5,7,9H,6H2,1-4H3/b8-5+
InChIKeyQPSUGBFKXIZECM-VMPITWQZSA-N
MW176.69 g/mol
LogP3.19
Rot. Bonds4

About 1-[(E)-but-2-en-2-yl]oxy-2-chloro-3-methylbutane

1-[(E)-but-2-en-2-yl]oxy-2-chloro-3-methylbutane (PubChem CID 154930139) has the molecular formula C9H17ClO and a molecular weight of 176.69 g/mol. Its IUPAC name is 1-[(E)-but-2-en-2-yl]oxy-2-chloro-3-methylbutane.

Molecular Properties

Compound Name1-[(E)-but-2-en-2-yl]oxy-2-chloro-3-methylbutane
PubChem CID154930139
Molecular FormulaC9H17ClO
Molecular Weight176.69 g/mol
Exact Mass176.10
IUPAC Name1-[(E)-but-2-en-2-yl]oxy-2-chloro-3-methylbutane
SMILESC/C=C(\C)OCC(Cl)C(C)C
InChIInChI=1S/C9H17ClO/c1-5-8(4)11-6-9(10)7(2)3/h5,7,9H,6H2,1-4H3/b8-5+
InChIKeyQPSUGBFKXIZECM-VMPITWQZSA-N
XLogP3.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.69
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-en-2-yl]oxy-2-chloro-3-methylbutane?
The IUPAC name of 1-[(E)-but-2-en-2-yl]oxy-2-chloro-3-methylbutane (CID 154930139) is 1-[(E)-but-2-en-2-yl]oxy-2-chloro-3-methylbutane.
What is the SMILES notation for 1-[(E)-but-2-en-2-yl]oxy-2-chloro-3-methylbutane?
The canonical SMILES for 1-[(E)-but-2-en-2-yl]oxy-2-chloro-3-methylbutane is C/C=C(\C)OCC(Cl)C(C)C.
What is the InChIKey of 1-[(E)-but-2-en-2-yl]oxy-2-chloro-3-methylbutane?
The InChIKey is QPSUGBFKXIZECM-VMPITWQZSA-N. The full InChI is InChI=1S/C9H17ClO/c1-5-8(4)11-6-9(10)7(2)3/h5,7,9H,6H2,1-4H3/b8-5+.
What are the key properties of 1-[(E)-but-2-en-2-yl]oxy-2-chloro-3-methylbutane?
1-[(E)-but-2-en-2-yl]oxy-2-chloro-3-methylbutane has a molecular weight of 176.69 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-en-2-yl]oxy-2-chloro-3-methylbutane is sourced from PubChem (CID 154930139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).