1-(bromomethyl)-1-propan-2-yloxy-4-propylcyclohexane

C13H25BrO — CID 62113685

IUPAC1-(bromomethyl)-1-propan-2-yloxy-4-propylcyclohexane
SMILESCCCC1CCC(CBr)(OC(C)C)CC1
InChIInChI=1S/C13H25BrO/c1-4-5-12-6-8-13(10-14,9-7-12)15-11(2)3/h11-12H,4-10H2,1-3H3
InChIKeyGZKOQRKDWACEDZ-UHFFFAOYSA-N
MW277.25 g/mol
LogP4.54
Rot. Bonds5

About 1-(bromomethyl)-1-propan-2-yloxy-4-propylcyclohexane

1-(bromomethyl)-1-propan-2-yloxy-4-propylcyclohexane (PubChem CID 62113685) has the molecular formula C13H25BrO and a molecular weight of 277.25 g/mol. Its IUPAC name is 1-(bromomethyl)-1-propan-2-yloxy-4-propylcyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-1-propan-2-yloxy-4-propylcyclohexane
PubChem CID62113685
Molecular FormulaC13H25BrO
Molecular Weight277.25 g/mol
Exact Mass276.11
IUPAC Name1-(bromomethyl)-1-propan-2-yloxy-4-propylcyclohexane
SMILESCCCC1CCC(CBr)(OC(C)C)CC1
InChIInChI=1S/C13H25BrO/c1-4-5-12-6-8-13(10-14,9-7-12)15-11(2)3/h11-12H,4-10H2,1-3H3
InChIKeyGZKOQRKDWACEDZ-UHFFFAOYSA-N
XLogP4.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 54.54
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 1-(bromomethyl)-1-propan-2-yloxy-4-propylcyclohexane?
The IUPAC name of 1-(bromomethyl)-1-propan-2-yloxy-4-propylcyclohexane (CID 62113685) is 1-(bromomethyl)-1-propan-2-yloxy-4-propylcyclohexane.
What is the SMILES notation for 1-(bromomethyl)-1-propan-2-yloxy-4-propylcyclohexane?
The canonical SMILES for 1-(bromomethyl)-1-propan-2-yloxy-4-propylcyclohexane is CCCC1CCC(CBr)(OC(C)C)CC1.
What is the InChIKey of 1-(bromomethyl)-1-propan-2-yloxy-4-propylcyclohexane?
The InChIKey is GZKOQRKDWACEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrO/c1-4-5-12-6-8-13(10-14,9-7-12)15-11(2)3/h11-12H,4-10H2,1-3H3.
What are the key properties of 1-(bromomethyl)-1-propan-2-yloxy-4-propylcyclohexane?
1-(bromomethyl)-1-propan-2-yloxy-4-propylcyclohexane has a molecular weight of 277.25 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-propan-2-yloxy-4-propylcyclohexane is sourced from PubChem (CID 62113685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).