2,2,16-tribromocyclohexadecan-1-one

C16H27Br3O — CID 12561271

IUPAC2,2,16-tribromocyclohexadecan-1-one
SMILESO=C1C(Br)CCCCCCCCCCCCCC1(Br)Br
InChIInChI=1S/C16H27Br3O/c17-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16(18,19)15(14)20/h14H,1-13H2
InChIKeySPYSXKCAKYWNIA-UHFFFAOYSA-N
MW475.10 g/mol
LogP6.89
Rot. Bonds

About 2,2,16-tribromocyclohexadecan-1-one

2,2,16-tribromocyclohexadecan-1-one (PubChem CID 12561271) has the molecular formula C16H27Br3O and a molecular weight of 475.10 g/mol. Its IUPAC name is 2,2,16-tribromocyclohexadecan-1-one.

Molecular Properties

Compound Name2,2,16-tribromocyclohexadecan-1-one
PubChem CID12561271
Molecular FormulaC16H27Br3O
Molecular Weight475.10 g/mol
Exact Mass471.96
IUPAC Name2,2,16-tribromocyclohexadecan-1-one
SMILESO=C1C(Br)CCCCCCCCCCCCCC1(Br)Br
InChIInChI=1S/C16H27Br3O/c17-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16(18,19)15(14)20/h14H,1-13H2
InChIKeySPYSXKCAKYWNIA-UHFFFAOYSA-N
XLogP6.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.10
LogP ≤ 56.89
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 2,2,16-tribromocyclohexadecan-1-one?
The IUPAC name of 2,2,16-tribromocyclohexadecan-1-one (CID 12561271) is 2,2,16-tribromocyclohexadecan-1-one.
What is the SMILES notation for 2,2,16-tribromocyclohexadecan-1-one?
The canonical SMILES for 2,2,16-tribromocyclohexadecan-1-one is O=C1C(Br)CCCCCCCCCCCCCC1(Br)Br.
What is the InChIKey of 2,2,16-tribromocyclohexadecan-1-one?
The InChIKey is SPYSXKCAKYWNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27Br3O/c17-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16(18,19)15(14)20/h14H,1-13H2.
What are the key properties of 2,2,16-tribromocyclohexadecan-1-one?
2,2,16-tribromocyclohexadecan-1-one has a molecular weight of 475.10 g/mol, XLogP of 6.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,16-tribromocyclohexadecan-1-one is sourced from PubChem (CID 12561271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).