1-(bromomethyl)-1-octoxycycloheptane

C16H31BrO — CID 55192104

IUPAC1-(bromomethyl)-1-octoxycycloheptane
SMILESCCCCCCCCOC1(CBr)CCCCCC1
InChIInChI=1S/C16H31BrO/c1-2-3-4-5-8-11-14-18-16(15-17)12-9-6-7-10-13-16/h2-15H2,1H3
InChIKeyRBVGKPBCHJKZIA-UHFFFAOYSA-N
MW319.33 g/mol
LogP5.85
Rot. Bonds9

About 1-(bromomethyl)-1-octoxycycloheptane

1-(bromomethyl)-1-octoxycycloheptane (PubChem CID 55192104) has the molecular formula C16H31BrO and a molecular weight of 319.33 g/mol. Its IUPAC name is 1-(bromomethyl)-1-octoxycycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-octoxycycloheptane
PubChem CID55192104
Molecular FormulaC16H31BrO
Molecular Weight319.33 g/mol
Exact Mass318.16
IUPAC Name1-(bromomethyl)-1-octoxycycloheptane
SMILESCCCCCCCCOC1(CBr)CCCCCC1
InChIInChI=1S/C16H31BrO/c1-2-3-4-5-8-11-14-18-16(15-17)12-9-6-7-10-13-16/h2-15H2,1H3
InChIKeyRBVGKPBCHJKZIA-UHFFFAOYSA-N
XLogP5.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.33
LogP ≤ 55.85
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'}

Analyze 1-(bromomethyl)-1-octoxycycloheptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(Bromomethyl)-1-(methoxymethyl)cycloheptane
CID 65010055
2-(Bromomethyl)-1-oxaspiro[4.6]undecane
CID 130582517
2-Bromomethyl-1-oxaspiro-[2.6]nonane
CID 10513046
6,6'-Dibrom-dihexylather
CID 129648379
1-(Bromomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane
CID 62107273
1-(Bromomethyl)-1-[(1,1,1-trifluoropropan-2-yl)oxy]cycloheptane
CID 66275724
1-(Bromomethyl)-1-(2,2-difluoroethoxy)cycloheptane
CID 82006476
1-(Bromomethyl)-1-(4,4,4-trifluorobutoxy)cycloheptane
CID 82792487
1-(Bromomethyl)-1-(3,3,3-trifluoropropoxy)cycloheptane
CID 82958555
1-(Bromomethyl)-1-(2,2-difluoropropoxy)cycloheptane
CID 165873584
1-Bromo-7-ethoxy-3,7-dimethyloctane
CID 22749742
2-Bromo-6-ethoxy-6-methyloctane
CID 22749775

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-octoxycycloheptane?
The IUPAC name of 1-(bromomethyl)-1-octoxycycloheptane (CID 55192104) is 1-(bromomethyl)-1-octoxycycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-octoxycycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-octoxycycloheptane is CCCCCCCCOC1(CBr)CCCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-octoxycycloheptane?
The InChIKey is RBVGKPBCHJKZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31BrO/c1-2-3-4-5-8-11-14-18-16(15-17)12-9-6-7-10-13-16/h2-15H2,1H3.
What are the key properties of 1-(bromomethyl)-1-octoxycycloheptane?
1-(bromomethyl)-1-octoxycycloheptane has a molecular weight of 319.33 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-octoxycycloheptane is sourced from PubChem (CID 55192104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).