[1-(bromomethyl)-4-propan-2-ylcyclohexyl]oxycycloheptane

C17H31BrO — CID 55193059

IUPAC[1-(bromomethyl)-4-propan-2-ylcyclohexyl]oxycycloheptane
SMILESCC(C)C1CCC(CBr)(OC2CCCCCC2)CC1
InChIInChI=1S/C17H31BrO/c1-14(2)15-9-11-17(13-18,12-10-15)19-16-7-5-3-4-6-8-16/h14-16H,3-13H2,1-2H3
InChIKeyKUZCZBHBXNZRIB-UHFFFAOYSA-N
MW331.34 g/mol
LogP5.71
Rot. Bonds4

About [1-(bromomethyl)-4-propan-2-ylcyclohexyl]oxycycloheptane

[1-(bromomethyl)-4-propan-2-ylcyclohexyl]oxycycloheptane (PubChem CID 55193059) has the molecular formula C17H31BrO and a molecular weight of 331.34 g/mol. Its IUPAC name is [1-(bromomethyl)-4-propan-2-ylcyclohexyl]oxycycloheptane.

Molecular Properties

Compound Name[1-(bromomethyl)-4-propan-2-ylcyclohexyl]oxycycloheptane
PubChem CID55193059
Molecular FormulaC17H31BrO
Molecular Weight331.34 g/mol
Exact Mass330.16
IUPAC Name[1-(bromomethyl)-4-propan-2-ylcyclohexyl]oxycycloheptane
SMILESCC(C)C1CCC(CBr)(OC2CCCCCC2)CC1
InChIInChI=1S/C17H31BrO/c1-14(2)15-9-11-17(13-18,12-10-15)19-16-7-5-3-4-6-8-16/h14-16H,3-13H2,1-2H3
InChIKeyKUZCZBHBXNZRIB-UHFFFAOYSA-N
XLogP5.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.34
LogP ≤ 55.71
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)-4-propan-2-ylcyclohexyl]oxycycloheptane?
The IUPAC name of [1-(bromomethyl)-4-propan-2-ylcyclohexyl]oxycycloheptane (CID 55193059) is [1-(bromomethyl)-4-propan-2-ylcyclohexyl]oxycycloheptane.
What is the SMILES notation for [1-(bromomethyl)-4-propan-2-ylcyclohexyl]oxycycloheptane?
The canonical SMILES for [1-(bromomethyl)-4-propan-2-ylcyclohexyl]oxycycloheptane is CC(C)C1CCC(CBr)(OC2CCCCCC2)CC1.
What is the InChIKey of [1-(bromomethyl)-4-propan-2-ylcyclohexyl]oxycycloheptane?
The InChIKey is KUZCZBHBXNZRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31BrO/c1-14(2)15-9-11-17(13-18,12-10-15)19-16-7-5-3-4-6-8-16/h14-16H,3-13H2,1-2H3.
What are the key properties of [1-(bromomethyl)-4-propan-2-ylcyclohexyl]oxycycloheptane?
[1-(bromomethyl)-4-propan-2-ylcyclohexyl]oxycycloheptane has a molecular weight of 331.34 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(bromomethyl)-4-propan-2-ylcyclohexyl]oxycycloheptane is sourced from PubChem (CID 55193059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).