1,3-dibromo-5,7-dibutyladamantane

C18H30Br2 — CID 101218879

IUPAC1,3-dibromo-5,7-dibutyladamantane
SMILESCCCCC12CC3(Br)CC(Br)(C1)CC(CCCC)(C3)C2
InChIInChI=1S/C18H30Br2/c1-3-5-7-15-9-16(8-6-4-2)12-17(19,10-15)14-18(20,11-15)13-16/h3-14H2,1-2H3
InChIKeyVTIVURYAGRPTBB-UHFFFAOYSA-N
MW406.25 g/mol
LogP6.99
Rot. Bonds6

About 1,3-dibromo-5,7-dibutyladamantane

1,3-dibromo-5,7-dibutyladamantane (PubChem CID 101218879) has the molecular formula C18H30Br2 and a molecular weight of 406.25 g/mol. Its IUPAC name is 1,3-dibromo-5,7-dibutyladamantane.

Molecular Properties

Compound Name1,3-dibromo-5,7-dibutyladamantane
PubChem CID101218879
Molecular FormulaC18H30Br2
Molecular Weight406.25 g/mol
Exact Mass404.07
IUPAC Name1,3-dibromo-5,7-dibutyladamantane
SMILESCCCCC12CC3(Br)CC(Br)(C1)CC(CCCC)(C3)C2
InChIInChI=1S/C18H30Br2/c1-3-5-7-15-9-16(8-6-4-2)12-17(19,10-15)14-18(20,11-15)13-16/h3-14H2,1-2H3
InChIKeyVTIVURYAGRPTBB-UHFFFAOYSA-N
XLogP6.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.25
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1,3-dibromo-5,7-dibutyladamantane?
The IUPAC name of 1,3-dibromo-5,7-dibutyladamantane (CID 101218879) is 1,3-dibromo-5,7-dibutyladamantane.
What is the SMILES notation for 1,3-dibromo-5,7-dibutyladamantane?
The canonical SMILES for 1,3-dibromo-5,7-dibutyladamantane is CCCCC12CC3(Br)CC(Br)(C1)CC(CCCC)(C3)C2.
What is the InChIKey of 1,3-dibromo-5,7-dibutyladamantane?
The InChIKey is VTIVURYAGRPTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30Br2/c1-3-5-7-15-9-16(8-6-4-2)12-17(19,10-15)14-18(20,11-15)13-16/h3-14H2,1-2H3.
What are the key properties of 1,3-dibromo-5,7-dibutyladamantane?
1,3-dibromo-5,7-dibutyladamantane has a molecular weight of 406.25 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5,7-dibutyladamantane is sourced from PubChem (CID 101218879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).