1-(bromomethyl)-4-(hexoxymethyl)cyclohexane

C14H27BrO — CID 19099373

IUPAC1-(bromomethyl)-4-(hexoxymethyl)cyclohexane
SMILESCCCCCCOCC1CCC(CBr)CC1
InChIInChI=1S/C14H27BrO/c1-2-3-4-5-10-16-12-14-8-6-13(11-15)7-9-14/h13-14H,2-12H2,1H3
InChIKeyDUHCKQFUDWEHNG-UHFFFAOYSA-N
MW291.27 g/mol
LogP4.78
Rot. Bonds8

About 1-(bromomethyl)-4-(hexoxymethyl)cyclohexane

1-(bromomethyl)-4-(hexoxymethyl)cyclohexane (PubChem CID 19099373) has the molecular formula C14H27BrO and a molecular weight of 291.27 g/mol. Its IUPAC name is 1-(bromomethyl)-4-(hexoxymethyl)cyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-4-(hexoxymethyl)cyclohexane
PubChem CID19099373
Molecular FormulaC14H27BrO
Molecular Weight291.27 g/mol
Exact Mass290.12
IUPAC Name1-(bromomethyl)-4-(hexoxymethyl)cyclohexane
SMILESCCCCCCOCC1CCC(CBr)CC1
InChIInChI=1S/C14H27BrO/c1-2-3-4-5-10-16-12-14-8-6-13(11-15)7-9-14/h13-14H,2-12H2,1H3
InChIKeyDUHCKQFUDWEHNG-UHFFFAOYSA-N
XLogP4.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 54.78
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)-4-(hexoxymethyl)cyclohexane?
The IUPAC name of 1-(bromomethyl)-4-(hexoxymethyl)cyclohexane (CID 19099373) is 1-(bromomethyl)-4-(hexoxymethyl)cyclohexane.
What is the SMILES notation for 1-(bromomethyl)-4-(hexoxymethyl)cyclohexane?
The canonical SMILES for 1-(bromomethyl)-4-(hexoxymethyl)cyclohexane is CCCCCCOCC1CCC(CBr)CC1.
What is the InChIKey of 1-(bromomethyl)-4-(hexoxymethyl)cyclohexane?
The InChIKey is DUHCKQFUDWEHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrO/c1-2-3-4-5-10-16-12-14-8-6-13(11-15)7-9-14/h13-14H,2-12H2,1H3.
What are the key properties of 1-(bromomethyl)-4-(hexoxymethyl)cyclohexane?
1-(bromomethyl)-4-(hexoxymethyl)cyclohexane has a molecular weight of 291.27 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-(hexoxymethyl)cyclohexane is sourced from PubChem (CID 19099373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).