1-butyl-3-(3-butyl-1-adamantyl)adamantane

C28H46 — CID 90876469

IUPAC1-butyl-3-(3-butyl-1-adamantyl)adamantane
SMILESCCCCC12CC3CC(C1)CC(C14CC5CC(CC(CCCC)(C5)C1)C4)(C3)C2
InChIInChI=1S/C28H46/c1-3-5-7-25-11-21-9-22(12-25)16-27(15-21,19-25)28-17-23-10-24(18-28)14-26(13-23,20-28)8-6-4-2/h21-24H,3-20H2,1-2H3
InChIKeyKTMYQRIQYSLYLA-UHFFFAOYSA-N
MW382.68 g/mol
LogP8.54
Rot. Bonds7

About 1-butyl-3-(3-butyl-1-adamantyl)adamantane

1-butyl-3-(3-butyl-1-adamantyl)adamantane (PubChem CID 90876469) has the molecular formula C28H46 and a molecular weight of 382.68 g/mol. Its IUPAC name is 1-butyl-3-(3-butyl-1-adamantyl)adamantane.

Molecular Properties

Compound Name1-butyl-3-(3-butyl-1-adamantyl)adamantane
PubChem CID90876469
Molecular FormulaC28H46
Molecular Weight382.68 g/mol
Exact Mass382.36
IUPAC Name1-butyl-3-(3-butyl-1-adamantyl)adamantane
SMILESCCCCC12CC3CC(C1)CC(C14CC5CC(CC(CCCC)(C5)C1)C4)(C3)C2
InChIInChI=1S/C28H46/c1-3-5-7-25-11-21-9-22(12-25)16-27(15-21,19-25)28-17-23-10-24(18-28)14-26(13-23,20-28)8-6-4-2/h21-24H,3-20H2,1-2H3
InChIKeyKTMYQRIQYSLYLA-UHFFFAOYSA-N
XLogP8.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.68
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-butyl-1-adamantyl)adamantane?
The IUPAC name of 1-butyl-3-(3-butyl-1-adamantyl)adamantane (CID 90876469) is 1-butyl-3-(3-butyl-1-adamantyl)adamantane.
What is the SMILES notation for 1-butyl-3-(3-butyl-1-adamantyl)adamantane?
The canonical SMILES for 1-butyl-3-(3-butyl-1-adamantyl)adamantane is CCCCC12CC3CC(C1)CC(C14CC5CC(CC(CCCC)(C5)C1)C4)(C3)C2.
What is the InChIKey of 1-butyl-3-(3-butyl-1-adamantyl)adamantane?
The InChIKey is KTMYQRIQYSLYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46/c1-3-5-7-25-11-21-9-22(12-25)16-27(15-21,19-25)28-17-23-10-24(18-28)14-26(13-23,20-28)8-6-4-2/h21-24H,3-20H2,1-2H3.
What are the key properties of 1-butyl-3-(3-butyl-1-adamantyl)adamantane?
1-butyl-3-(3-butyl-1-adamantyl)adamantane has a molecular weight of 382.68 g/mol, XLogP of 8.54, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-butyl-1-adamantyl)adamantane is sourced from PubChem (CID 90876469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).