1-chloro-2-ethenoxypropane

C5H9ClO — CID 139939057

IUPAC1-chloro-2-ethenoxypropane
SMILESC=COC(C)CCl
InChIInChI=1S/C5H9ClO/c1-3-7-5(2)4-6/h3,5H,1,4H2,2H3
InChIKeyRNMMEDXZZHVGEI-UHFFFAOYSA-N
MW120.58 g/mol
LogP1.77
Rot. Bonds3

About 1-chloro-2-ethenoxypropane

1-chloro-2-ethenoxypropane (PubChem CID 139939057) has the molecular formula C5H9ClO and a molecular weight of 120.58 g/mol. Its IUPAC name is 1-chloro-2-ethenoxypropane.

Molecular Properties

Compound Name1-chloro-2-ethenoxypropane
PubChem CID139939057
Molecular FormulaC5H9ClO
Molecular Weight120.58 g/mol
Exact Mass120.03
IUPAC Name1-chloro-2-ethenoxypropane
SMILESC=COC(C)CCl
InChIInChI=1S/C5H9ClO/c1-3-7-5(2)4-6/h3,5H,1,4H2,2H3
InChIKeyRNMMEDXZZHVGEI-UHFFFAOYSA-N
XLogP1.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.58
LogP ≤ 51.77
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-chloro-2-ethenoxypropane?
The IUPAC name of 1-chloro-2-ethenoxypropane (CID 139939057) is 1-chloro-2-ethenoxypropane.
What is the SMILES notation for 1-chloro-2-ethenoxypropane?
The canonical SMILES for 1-chloro-2-ethenoxypropane is C=COC(C)CCl.
What is the InChIKey of 1-chloro-2-ethenoxypropane?
The InChIKey is RNMMEDXZZHVGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO/c1-3-7-5(2)4-6/h3,5H,1,4H2,2H3.
What are the key properties of 1-chloro-2-ethenoxypropane?
1-chloro-2-ethenoxypropane has a molecular weight of 120.58 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-ethenoxypropane is sourced from PubChem (CID 139939057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).