3-chloropropoxycyclohexane

C9H17ClO — CID 24688515

IUPAC3-chloropropoxycyclohexane
SMILESClCCCOC1CCCCC1
InChIInChI=1S/C9H17ClO/c10-7-4-8-11-9-5-2-1-3-6-9/h9H,1-8H2
InChIKeyXUPYLBDRWQBBOC-UHFFFAOYSA-N
MW176.69 g/mol
LogP2.96
Rot. Bonds4

About 3-chloropropoxycyclohexane

3-chloropropoxycyclohexane (PubChem CID 24688515) has the molecular formula C9H17ClO and a molecular weight of 176.69 g/mol. Its IUPAC name is 3-chloropropoxycyclohexane.

Molecular Properties

Compound Name3-chloropropoxycyclohexane
PubChem CID24688515
Molecular FormulaC9H17ClO
Molecular Weight176.69 g/mol
Exact Mass176.10
IUPAC Name3-chloropropoxycyclohexane
SMILESClCCCOC1CCCCC1
InChIInChI=1S/C9H17ClO/c10-7-4-8-11-9-5-2-1-3-6-9/h9H,1-8H2
InChIKeyXUPYLBDRWQBBOC-UHFFFAOYSA-N
XLogP2.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.69
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloropropoxycyclohexane?
The IUPAC name of 3-chloropropoxycyclohexane (CID 24688515) is 3-chloropropoxycyclohexane.
What is the SMILES notation for 3-chloropropoxycyclohexane?
The canonical SMILES for 3-chloropropoxycyclohexane is ClCCCOC1CCCCC1.
What is the InChIKey of 3-chloropropoxycyclohexane?
The InChIKey is XUPYLBDRWQBBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO/c10-7-4-8-11-9-5-2-1-3-6-9/h9H,1-8H2.
What are the key properties of 3-chloropropoxycyclohexane?
3-chloropropoxycyclohexane has a molecular weight of 176.69 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropoxycyclohexane is sourced from PubChem (CID 24688515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).