1-(bromomethyl)-1-heptoxycycloheptane

C15H29BrO — CID 55193628

IUPAC1-(bromomethyl)-1-heptoxycycloheptane
SMILESCCCCCCCOC1(CBr)CCCCCC1
InChIInChI=1S/C15H29BrO/c1-2-3-4-7-10-13-17-15(14-16)11-8-5-6-9-12-15/h2-14H2,1H3
InChIKeyOWZMQWXVGWVCRG-UHFFFAOYSA-N
MW305.30 g/mol
LogP5.46
Rot. Bonds8

About 1-(bromomethyl)-1-heptoxycycloheptane

1-(bromomethyl)-1-heptoxycycloheptane (PubChem CID 55193628) has the molecular formula C15H29BrO and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-(bromomethyl)-1-heptoxycycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-heptoxycycloheptane
PubChem CID55193628
Molecular FormulaC15H29BrO
Molecular Weight305.30 g/mol
Exact Mass304.14
IUPAC Name1-(bromomethyl)-1-heptoxycycloheptane
SMILESCCCCCCCOC1(CBr)CCCCCC1
InChIInChI=1S/C15H29BrO/c1-2-3-4-7-10-13-17-15(14-16)11-8-5-6-9-12-15/h2-14H2,1H3
InChIKeyOWZMQWXVGWVCRG-UHFFFAOYSA-N
XLogP5.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.30
LogP ≤ 55.46
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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Related Compounds

1-Bromo-8-(tert-butoxy)octane
CID 14029040
1-Bromo-10-(tert-butoxy)decane
CID 10935238
1-Bromo-9-(tert-butoxy)nonane
CID 12193483
1-(Bromomethyl)-1-(methoxymethyl)cycloheptane
CID 65010055
2-(Bromomethyl)-1-oxaspiro[4.6]undecane
CID 130582517
1-Bromo-11-(tert-butoxy)undecane
CID 165592710
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

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-heptoxycycloheptane?
The IUPAC name of 1-(bromomethyl)-1-heptoxycycloheptane (CID 55193628) is 1-(bromomethyl)-1-heptoxycycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-heptoxycycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-heptoxycycloheptane is CCCCCCCOC1(CBr)CCCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-heptoxycycloheptane?
The InChIKey is OWZMQWXVGWVCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29BrO/c1-2-3-4-7-10-13-17-15(14-16)11-8-5-6-9-12-15/h2-14H2,1H3.
What are the key properties of 1-(bromomethyl)-1-heptoxycycloheptane?
1-(bromomethyl)-1-heptoxycycloheptane has a molecular weight of 305.30 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-heptoxycycloheptane is sourced from PubChem (CID 55193628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).