1-(bromomethyl)-1-butoxycycloheptane

C12H23BrO — CID 62113678

IUPAC1-(bromomethyl)-1-butoxycycloheptane
SMILESCCCCOC1(CBr)CCCCCC1
InChIInChI=1S/C12H23BrO/c1-2-3-10-14-12(11-13)8-6-4-5-7-9-12/h2-11H2,1H3
InChIKeyNOKYCSZMMVHQCZ-UHFFFAOYSA-N
MW263.22 g/mol
LogP4.29
Rot. Bonds5

About 1-(bromomethyl)-1-butoxycycloheptane

1-(bromomethyl)-1-butoxycycloheptane (PubChem CID 62113678) has the molecular formula C12H23BrO and a molecular weight of 263.22 g/mol. Its IUPAC name is 1-(bromomethyl)-1-butoxycycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-butoxycycloheptane
PubChem CID62113678
Molecular FormulaC12H23BrO
Molecular Weight263.22 g/mol
Exact Mass262.09
IUPAC Name1-(bromomethyl)-1-butoxycycloheptane
SMILESCCCCOC1(CBr)CCCCCC1
InChIInChI=1S/C12H23BrO/c1-2-3-10-14-12(11-13)8-6-4-5-7-9-12/h2-11H2,1H3
InChIKeyNOKYCSZMMVHQCZ-UHFFFAOYSA-N
XLogP4.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 54.29
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 1-(bromomethyl)-1-butoxycycloheptane?
The IUPAC name of 1-(bromomethyl)-1-butoxycycloheptane (CID 62113678) is 1-(bromomethyl)-1-butoxycycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-butoxycycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-butoxycycloheptane is CCCCOC1(CBr)CCCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-butoxycycloheptane?
The InChIKey is NOKYCSZMMVHQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO/c1-2-3-10-14-12(11-13)8-6-4-5-7-9-12/h2-11H2,1H3.
What are the key properties of 1-(bromomethyl)-1-butoxycycloheptane?
1-(bromomethyl)-1-butoxycycloheptane has a molecular weight of 263.22 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-butoxycycloheptane is sourced from PubChem (CID 62113678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).