4-(chloromethyl)-5-methyl-1,3-dioxolane-2-carbaldehyde

C6H9ClO3 — CID 174926180

IUPAC4-(chloromethyl)-5-methyl-1,3-dioxolane-2-carbaldehyde
SMILESCC1OC(C=O)OC1CCl
InChIInChI=1S/C6H9ClO3/c1-4-5(2-7)10-6(3-8)9-4/h3-6H,2H2,1H3
InChIKeyXPSSJHJKIWYDEG-UHFFFAOYSA-N
MW164.59 g/mol
LogP0.55
Rot. Bonds2

About 4-(chloromethyl)-5-methyl-1,3-dioxolane-2-carbaldehyde

4-(chloromethyl)-5-methyl-1,3-dioxolane-2-carbaldehyde (PubChem CID 174926180) has the molecular formula C6H9ClO3 and a molecular weight of 164.59 g/mol. Its IUPAC name is 4-(chloromethyl)-5-methyl-1,3-dioxolane-2-carbaldehyde.

Molecular Properties

Compound Name4-(chloromethyl)-5-methyl-1,3-dioxolane-2-carbaldehyde
PubChem CID174926180
Molecular FormulaC6H9ClO3
Molecular Weight164.59 g/mol
Exact Mass164.02
IUPAC Name4-(chloromethyl)-5-methyl-1,3-dioxolane-2-carbaldehyde
SMILESCC1OC(C=O)OC1CCl
InChIInChI=1S/C6H9ClO3/c1-4-5(2-7)10-6(3-8)9-4/h3-6H,2H2,1H3
InChIKeyXPSSJHJKIWYDEG-UHFFFAOYSA-N
XLogP0.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.59
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-methyl-1,3-dioxolane-2-carbaldehyde?
The IUPAC name of 4-(chloromethyl)-5-methyl-1,3-dioxolane-2-carbaldehyde (CID 174926180) is 4-(chloromethyl)-5-methyl-1,3-dioxolane-2-carbaldehyde.
What is the SMILES notation for 4-(chloromethyl)-5-methyl-1,3-dioxolane-2-carbaldehyde?
The canonical SMILES for 4-(chloromethyl)-5-methyl-1,3-dioxolane-2-carbaldehyde is CC1OC(C=O)OC1CCl.
What is the InChIKey of 4-(chloromethyl)-5-methyl-1,3-dioxolane-2-carbaldehyde?
The InChIKey is XPSSJHJKIWYDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO3/c1-4-5(2-7)10-6(3-8)9-4/h3-6H,2H2,1H3.
What are the key properties of 4-(chloromethyl)-5-methyl-1,3-dioxolane-2-carbaldehyde?
4-(chloromethyl)-5-methyl-1,3-dioxolane-2-carbaldehyde has a molecular weight of 164.59 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-methyl-1,3-dioxolane-2-carbaldehyde is sourced from PubChem (CID 174926180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).