2,4-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,5-dibromopentan-3-one

C25H40Br2O — CID 174464097

IUPAC2,4-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,5-dibromopentan-3-one
SMILESO=C(C(CBr)C1CCC2CCCCC2C1)C(CBr)C1CCC2CCCCC2C1
InChIInChI=1S/C25H40Br2O/c26-15-23(21-11-9-17-5-1-3-7-19(17)13-21)25(28)24(16-27)22-12-10-18-6-2-4-8-20(18)14-22/h17-24H,1-16H2
InChIKeyFIQMZGXGTNIAQY-UHFFFAOYSA-N
MW516.40 g/mol
LogP7.79
Rot. Bonds6

About 2,4-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,5-dibromopentan-3-one

2,4-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,5-dibromopentan-3-one (PubChem CID 174464097) has the molecular formula C25H40Br2O and a molecular weight of 516.40 g/mol. Its IUPAC name is 2,4-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,5-dibromopentan-3-one.

Molecular Properties

Compound Name2,4-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,5-dibromopentan-3-one
PubChem CID174464097
Molecular FormulaC25H40Br2O
Molecular Weight516.40 g/mol
Exact Mass514.14
IUPAC Name2,4-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,5-dibromopentan-3-one
SMILESO=C(C(CBr)C1CCC2CCCCC2C1)C(CBr)C1CCC2CCCCC2C1
InChIInChI=1S/C25H40Br2O/c26-15-23(21-11-9-17-5-1-3-7-19(17)13-21)25(28)24(16-27)22-12-10-18-6-2-4-8-20(18)14-22/h17-24H,1-16H2
InChIKeyFIQMZGXGTNIAQY-UHFFFAOYSA-N
XLogP7.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.40
LogP ≤ 57.79
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 2,4-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,5-dibromopentan-3-one?
The IUPAC name of 2,4-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,5-dibromopentan-3-one (CID 174464097) is 2,4-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,5-dibromopentan-3-one.
What is the SMILES notation for 2,4-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,5-dibromopentan-3-one?
The canonical SMILES for 2,4-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,5-dibromopentan-3-one is O=C(C(CBr)C1CCC2CCCCC2C1)C(CBr)C1CCC2CCCCC2C1.
What is the InChIKey of 2,4-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,5-dibromopentan-3-one?
The InChIKey is FIQMZGXGTNIAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40Br2O/c26-15-23(21-11-9-17-5-1-3-7-19(17)13-21)25(28)24(16-27)22-12-10-18-6-2-4-8-20(18)14-22/h17-24H,1-16H2.
What are the key properties of 2,4-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,5-dibromopentan-3-one?
2,4-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,5-dibromopentan-3-one has a molecular weight of 516.40 g/mol, XLogP of 7.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,5-dibromopentan-3-one is sourced from PubChem (CID 174464097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).