2-[(E)-4-chlorobut-2-en-2-yl]-5,5-dimethyl-1,3-dioxane

C10H17ClO2 — CID 10536214

IUPAC2-[(E)-4-chlorobut-2-en-2-yl]-5,5-dimethyl-1,3-dioxane
SMILESC/C(=C\CCl)C1OCC(C)(C)CO1
InChIInChI=1S/C10H17ClO2/c1-8(4-5-11)9-12-6-10(2,3)7-13-9/h4,9H,5-7H2,1-3H3/b8-4+
InChIKeyHESOQGFGKJLSKE-XBXARRHUSA-N
MW204.70 g/mol
LogP2.57
Rot. Bonds2

About 2-[(E)-4-chlorobut-2-en-2-yl]-5,5-dimethyl-1,3-dioxane

2-[(E)-4-chlorobut-2-en-2-yl]-5,5-dimethyl-1,3-dioxane (PubChem CID 10536214) has the molecular formula C10H17ClO2 and a molecular weight of 204.70 g/mol. Its IUPAC name is 2-[(E)-4-chlorobut-2-en-2-yl]-5,5-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name2-[(E)-4-chlorobut-2-en-2-yl]-5,5-dimethyl-1,3-dioxane
PubChem CID10536214
Molecular FormulaC10H17ClO2
Molecular Weight204.70 g/mol
Exact Mass204.09
IUPAC Name2-[(E)-4-chlorobut-2-en-2-yl]-5,5-dimethyl-1,3-dioxane
SMILESC/C(=C\CCl)C1OCC(C)(C)CO1
InChIInChI=1S/C10H17ClO2/c1-8(4-5-11)9-12-6-10(2,3)7-13-9/h4,9H,5-7H2,1-3H3/b8-4+
InChIKeyHESOQGFGKJLSKE-XBXARRHUSA-N
XLogP2.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-chlorobut-2-en-2-yl]-5,5-dimethyl-1,3-dioxane?
The IUPAC name of 2-[(E)-4-chlorobut-2-en-2-yl]-5,5-dimethyl-1,3-dioxane (CID 10536214) is 2-[(E)-4-chlorobut-2-en-2-yl]-5,5-dimethyl-1,3-dioxane.
What is the SMILES notation for 2-[(E)-4-chlorobut-2-en-2-yl]-5,5-dimethyl-1,3-dioxane?
The canonical SMILES for 2-[(E)-4-chlorobut-2-en-2-yl]-5,5-dimethyl-1,3-dioxane is C/C(=C\CCl)C1OCC(C)(C)CO1.
What is the InChIKey of 2-[(E)-4-chlorobut-2-en-2-yl]-5,5-dimethyl-1,3-dioxane?
The InChIKey is HESOQGFGKJLSKE-XBXARRHUSA-N. The full InChI is InChI=1S/C10H17ClO2/c1-8(4-5-11)9-12-6-10(2,3)7-13-9/h4,9H,5-7H2,1-3H3/b8-4+.
What are the key properties of 2-[(E)-4-chlorobut-2-en-2-yl]-5,5-dimethyl-1,3-dioxane?
2-[(E)-4-chlorobut-2-en-2-yl]-5,5-dimethyl-1,3-dioxane has a molecular weight of 204.70 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-chlorobut-2-en-2-yl]-5,5-dimethyl-1,3-dioxane is sourced from PubChem (CID 10536214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).