3-(1-chloropropyl)-1,1-dimethylcyclohexane

C11H21Cl — CID 79307494

IUPAC3-(1-chloropropyl)-1,1-dimethylcyclohexane
SMILESCCC(Cl)C1CCCC(C)(C)C1
InChIInChI=1S/C11H21Cl/c1-4-10(12)9-6-5-7-11(2,3)8-9/h9-10H,4-8H2,1-3H3
InChIKeyTVBDOUMSMROYSG-UHFFFAOYSA-N
MW188.74 g/mol
LogP4.22
Rot. Bonds2

About 3-(1-chloropropyl)-1,1-dimethylcyclohexane

3-(1-chloropropyl)-1,1-dimethylcyclohexane (PubChem CID 79307494) has the molecular formula C11H21Cl and a molecular weight of 188.74 g/mol. Its IUPAC name is 3-(1-chloropropyl)-1,1-dimethylcyclohexane.

Molecular Properties

Compound Name3-(1-chloropropyl)-1,1-dimethylcyclohexane
PubChem CID79307494
Molecular FormulaC11H21Cl
Molecular Weight188.74 g/mol
Exact Mass188.13
IUPAC Name3-(1-chloropropyl)-1,1-dimethylcyclohexane
SMILESCCC(Cl)C1CCCC(C)(C)C1
InChIInChI=1S/C11H21Cl/c1-4-10(12)9-6-5-7-11(2,3)8-9/h9-10H,4-8H2,1-3H3
InChIKeyTVBDOUMSMROYSG-UHFFFAOYSA-N
XLogP4.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.74
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-(1-chloropropyl)-1,1-dimethylcyclohexane?
The IUPAC name of 3-(1-chloropropyl)-1,1-dimethylcyclohexane (CID 79307494) is 3-(1-chloropropyl)-1,1-dimethylcyclohexane.
What is the SMILES notation for 3-(1-chloropropyl)-1,1-dimethylcyclohexane?
The canonical SMILES for 3-(1-chloropropyl)-1,1-dimethylcyclohexane is CCC(Cl)C1CCCC(C)(C)C1.
What is the InChIKey of 3-(1-chloropropyl)-1,1-dimethylcyclohexane?
The InChIKey is TVBDOUMSMROYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21Cl/c1-4-10(12)9-6-5-7-11(2,3)8-9/h9-10H,4-8H2,1-3H3.
What are the key properties of 3-(1-chloropropyl)-1,1-dimethylcyclohexane?
3-(1-chloropropyl)-1,1-dimethylcyclohexane has a molecular weight of 188.74 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloropropyl)-1,1-dimethylcyclohexane is sourced from PubChem (CID 79307494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).