1-(bromomethyl)-1-[(4-methylcyclohexyl)oxymethyl]cycloheptane

C16H29BrO — CID 65010154

IUPAC1-(bromomethyl)-1-[(4-methylcyclohexyl)oxymethyl]cycloheptane
SMILESCC1CCC(OCC2(CBr)CCCCCC2)CC1
InChIInChI=1S/C16H29BrO/c1-14-6-8-15(9-7-14)18-13-16(12-17)10-4-2-3-5-11-16/h14-15H,2-13H2,1H3
InChIKeyICXXMAGMQKGDBP-UHFFFAOYSA-N
MW317.31 g/mol
LogP5.32
Rot. Bonds4

About 1-(bromomethyl)-1-[(4-methylcyclohexyl)oxymethyl]cycloheptane

1-(bromomethyl)-1-[(4-methylcyclohexyl)oxymethyl]cycloheptane (PubChem CID 65010154) has the molecular formula C16H29BrO and a molecular weight of 317.31 g/mol. Its IUPAC name is 1-(bromomethyl)-1-[(4-methylcyclohexyl)oxymethyl]cycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-[(4-methylcyclohexyl)oxymethyl]cycloheptane
PubChem CID65010154
Molecular FormulaC16H29BrO
Molecular Weight317.31 g/mol
Exact Mass316.14
IUPAC Name1-(bromomethyl)-1-[(4-methylcyclohexyl)oxymethyl]cycloheptane
SMILESCC1CCC(OCC2(CBr)CCCCCC2)CC1
InChIInChI=1S/C16H29BrO/c1-14-6-8-15(9-7-14)18-13-16(12-17)10-4-2-3-5-11-16/h14-15H,2-13H2,1H3
InChIKeyICXXMAGMQKGDBP-UHFFFAOYSA-N
XLogP5.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.31
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(bromomethyl)-1-[(4-methylcyclohexyl)oxymethyl]cycloheptane?
The IUPAC name of 1-(bromomethyl)-1-[(4-methylcyclohexyl)oxymethyl]cycloheptane (CID 65010154) is 1-(bromomethyl)-1-[(4-methylcyclohexyl)oxymethyl]cycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-[(4-methylcyclohexyl)oxymethyl]cycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-[(4-methylcyclohexyl)oxymethyl]cycloheptane is CC1CCC(OCC2(CBr)CCCCCC2)CC1.
What is the InChIKey of 1-(bromomethyl)-1-[(4-methylcyclohexyl)oxymethyl]cycloheptane?
The InChIKey is ICXXMAGMQKGDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29BrO/c1-14-6-8-15(9-7-14)18-13-16(12-17)10-4-2-3-5-11-16/h14-15H,2-13H2,1H3.
What are the key properties of 1-(bromomethyl)-1-[(4-methylcyclohexyl)oxymethyl]cycloheptane?
1-(bromomethyl)-1-[(4-methylcyclohexyl)oxymethyl]cycloheptane has a molecular weight of 317.31 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-[(4-methylcyclohexyl)oxymethyl]cycloheptane is sourced from PubChem (CID 65010154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).