3-(3-chlorocycloheptyl)oxane

C12H21ClO — CID 107137865

IUPAC3-(3-chlorocycloheptyl)oxane
SMILESClC1CCCCC(C2CCCOC2)C1
InChIInChI=1S/C12H21ClO/c13-12-6-2-1-4-10(8-12)11-5-3-7-14-9-11/h10-12H,1-9H2
InChIKeyONCUNSSVYRBOSY-UHFFFAOYSA-N
MW216.75 g/mol
LogP3.60
Rot. Bonds1

About 3-(3-chlorocycloheptyl)oxane

3-(3-chlorocycloheptyl)oxane (PubChem CID 107137865) has the molecular formula C12H21ClO and a molecular weight of 216.75 g/mol. Its IUPAC name is 3-(3-chlorocycloheptyl)oxane.

Molecular Properties

Compound Name3-(3-chlorocycloheptyl)oxane
PubChem CID107137865
Molecular FormulaC12H21ClO
Molecular Weight216.75 g/mol
Exact Mass216.13
IUPAC Name3-(3-chlorocycloheptyl)oxane
SMILESClC1CCCCC(C2CCCOC2)C1
InChIInChI=1S/C12H21ClO/c13-12-6-2-1-4-10(8-12)11-5-3-7-14-9-11/h10-12H,1-9H2
InChIKeyONCUNSSVYRBOSY-UHFFFAOYSA-N
XLogP3.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.75
LogP ≤ 53.60
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-(3-chlorocycloheptyl)oxane?
The IUPAC name of 3-(3-chlorocycloheptyl)oxane (CID 107137865) is 3-(3-chlorocycloheptyl)oxane.
What is the SMILES notation for 3-(3-chlorocycloheptyl)oxane?
The canonical SMILES for 3-(3-chlorocycloheptyl)oxane is ClC1CCCCC(C2CCCOC2)C1.
What is the InChIKey of 3-(3-chlorocycloheptyl)oxane?
The InChIKey is ONCUNSSVYRBOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClO/c13-12-6-2-1-4-10(8-12)11-5-3-7-14-9-11/h10-12H,1-9H2.
What are the key properties of 3-(3-chlorocycloheptyl)oxane?
3-(3-chlorocycloheptyl)oxane has a molecular weight of 216.75 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorocycloheptyl)oxane is sourced from PubChem (CID 107137865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).