3-chloro-2-methyloxane

C6H11ClO — CID 12536720

IUPAC3-chloro-2-methyloxane
SMILESCC1OCCCC1Cl
InChIInChI=1S/C6H11ClO/c1-5-6(7)3-2-4-8-5/h5-6H,2-4H2,1H3
InChIKeySOYDWGXULTWHLQ-UHFFFAOYSA-N
MW134.61 g/mol
LogP1.79
Rot. Bonds

About 3-chloro-2-methyloxane

3-chloro-2-methyloxane (PubChem CID 12536720) has the molecular formula C6H11ClO and a molecular weight of 134.61 g/mol. Its IUPAC name is 3-chloro-2-methyloxane.

Molecular Properties

Compound Name3-chloro-2-methyloxane
PubChem CID12536720
Molecular FormulaC6H11ClO
Molecular Weight134.61 g/mol
Exact Mass134.05
IUPAC Name3-chloro-2-methyloxane
SMILESCC1OCCCC1Cl
InChIInChI=1S/C6H11ClO/c1-5-6(7)3-2-4-8-5/h5-6H,2-4H2,1H3
InChIKeySOYDWGXULTWHLQ-UHFFFAOYSA-N
XLogP1.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.61
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyloxane?
The IUPAC name of 3-chloro-2-methyloxane (CID 12536720) is 3-chloro-2-methyloxane.
What is the SMILES notation for 3-chloro-2-methyloxane?
The canonical SMILES for 3-chloro-2-methyloxane is CC1OCCCC1Cl.
What is the InChIKey of 3-chloro-2-methyloxane?
The InChIKey is SOYDWGXULTWHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO/c1-5-6(7)3-2-4-8-5/h5-6H,2-4H2,1H3.
What are the key properties of 3-chloro-2-methyloxane?
3-chloro-2-methyloxane has a molecular weight of 134.61 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyloxane is sourced from PubChem (CID 12536720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).