4-[(3-chlorocycloheptyl)methyl]oxane

C13H23ClO — CID 64508637

IUPAC4-[(3-chlorocycloheptyl)methyl]oxane
SMILESClC1CCCCC(CC2CCOCC2)C1
InChIInChI=1S/C13H23ClO/c14-13-4-2-1-3-12(10-13)9-11-5-7-15-8-6-11/h11-13H,1-10H2
InChIKeyBQRXJPLZYODIQI-UHFFFAOYSA-N
MW230.78 g/mol
LogP3.99
Rot. Bonds2

About 4-[(3-chlorocycloheptyl)methyl]oxane

4-[(3-chlorocycloheptyl)methyl]oxane (PubChem CID 64508637) has the molecular formula C13H23ClO and a molecular weight of 230.78 g/mol. Its IUPAC name is 4-[(3-chlorocycloheptyl)methyl]oxane.

Molecular Properties

Compound Name4-[(3-chlorocycloheptyl)methyl]oxane
PubChem CID64508637
Molecular FormulaC13H23ClO
Molecular Weight230.78 g/mol
Exact Mass230.14
IUPAC Name4-[(3-chlorocycloheptyl)methyl]oxane
SMILESClC1CCCCC(CC2CCOCC2)C1
InChIInChI=1S/C13H23ClO/c14-13-4-2-1-3-12(10-13)9-11-5-7-15-8-6-11/h11-13H,1-10H2
InChIKeyBQRXJPLZYODIQI-UHFFFAOYSA-N
XLogP3.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.78
LogP ≤ 53.99
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 4-[(3-chlorocycloheptyl)methyl]oxane?
The IUPAC name of 4-[(3-chlorocycloheptyl)methyl]oxane (CID 64508637) is 4-[(3-chlorocycloheptyl)methyl]oxane.
What is the SMILES notation for 4-[(3-chlorocycloheptyl)methyl]oxane?
The canonical SMILES for 4-[(3-chlorocycloheptyl)methyl]oxane is ClC1CCCCC(CC2CCOCC2)C1.
What is the InChIKey of 4-[(3-chlorocycloheptyl)methyl]oxane?
The InChIKey is BQRXJPLZYODIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClO/c14-13-4-2-1-3-12(10-13)9-11-5-7-15-8-6-11/h11-13H,1-10H2.
What are the key properties of 4-[(3-chlorocycloheptyl)methyl]oxane?
4-[(3-chlorocycloheptyl)methyl]oxane has a molecular weight of 230.78 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorocycloheptyl)methyl]oxane is sourced from PubChem (CID 64508637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).