4-(3-bromo-2-propoxycyclobutyl)oxy-1,2-dimethylcyclohexane

C15H27BrO2 — CID 107943018

IUPAC4-(3-bromo-2-propoxycyclobutyl)oxy-1,2-dimethylcyclohexane
SMILESCCCOC1C(Br)CC1OC1CCC(C)C(C)C1
InChIInChI=1S/C15H27BrO2/c1-4-7-17-15-13(16)9-14(15)18-12-6-5-10(2)11(3)8-12/h10-15H,4-9H2,1-3H3
InChIKeyMMYJBYNEHAEBRW-UHFFFAOYSA-N
MW319.28 g/mol
LogP4.16
Rot. Bonds5

About 4-(3-bromo-2-propoxycyclobutyl)oxy-1,2-dimethylcyclohexane

4-(3-bromo-2-propoxycyclobutyl)oxy-1,2-dimethylcyclohexane (PubChem CID 107943018) has the molecular formula C15H27BrO2 and a molecular weight of 319.28 g/mol. Its IUPAC name is 4-(3-bromo-2-propoxycyclobutyl)oxy-1,2-dimethylcyclohexane.

Molecular Properties

Compound Name4-(3-bromo-2-propoxycyclobutyl)oxy-1,2-dimethylcyclohexane
PubChem CID107943018
Molecular FormulaC15H27BrO2
Molecular Weight319.28 g/mol
Exact Mass318.12
IUPAC Name4-(3-bromo-2-propoxycyclobutyl)oxy-1,2-dimethylcyclohexane
SMILESCCCOC1C(Br)CC1OC1CCC(C)C(C)C1
InChIInChI=1S/C15H27BrO2/c1-4-7-17-15-13(16)9-14(15)18-12-6-5-10(2)11(3)8-12/h10-15H,4-9H2,1-3H3
InChIKeyMMYJBYNEHAEBRW-UHFFFAOYSA-N
XLogP4.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-bromo-2-propoxycyclobutyl)oxy-1,2-dimethylcyclohexane?
The IUPAC name of 4-(3-bromo-2-propoxycyclobutyl)oxy-1,2-dimethylcyclohexane (CID 107943018) is 4-(3-bromo-2-propoxycyclobutyl)oxy-1,2-dimethylcyclohexane.
What is the SMILES notation for 4-(3-bromo-2-propoxycyclobutyl)oxy-1,2-dimethylcyclohexane?
The canonical SMILES for 4-(3-bromo-2-propoxycyclobutyl)oxy-1,2-dimethylcyclohexane is CCCOC1C(Br)CC1OC1CCC(C)C(C)C1.
What is the InChIKey of 4-(3-bromo-2-propoxycyclobutyl)oxy-1,2-dimethylcyclohexane?
The InChIKey is MMYJBYNEHAEBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BrO2/c1-4-7-17-15-13(16)9-14(15)18-12-6-5-10(2)11(3)8-12/h10-15H,4-9H2,1-3H3.
What are the key properties of 4-(3-bromo-2-propoxycyclobutyl)oxy-1,2-dimethylcyclohexane?
4-(3-bromo-2-propoxycyclobutyl)oxy-1,2-dimethylcyclohexane has a molecular weight of 319.28 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-propoxycyclobutyl)oxy-1,2-dimethylcyclohexane is sourced from PubChem (CID 107943018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).