1,3-dibutyl-5-pentyladamantane;propan-2-one

C26H48O — CID 178033195

IUPAC1,3-dibutyl-5-pentyladamantane;propan-2-one
SMILESCC(C)=O.CCCCCC12CC3CC(CCCC)(CC(CCCC)(C3)C1)C2
InChIInChI=1S/C23H42.C3H6O/c1-4-7-10-13-23-16-20-14-21(18-23,11-8-5-2)17-22(15-20,19-23)12-9-6-3;1-3(2)4/h20H,4-19H2,1-3H3;1-2H3
InChIKeyYRWLCWANYIGGCE-UHFFFAOYSA-N
MW376.67 g/mol
LogP8.50
Rot. Bonds10

About 1,3-dibutyl-5-pentyladamantane;propan-2-one

1,3-dibutyl-5-pentyladamantane;propan-2-one (PubChem CID 178033195) has the molecular formula C26H48O and a molecular weight of 376.67 g/mol. Its IUPAC name is 1,3-dibutyl-5-pentyladamantane;propan-2-one.

Molecular Properties

Compound Name1,3-dibutyl-5-pentyladamantane;propan-2-one
PubChem CID178033195
Molecular FormulaC26H48O
Molecular Weight376.67 g/mol
Exact Mass376.37
IUPAC Name1,3-dibutyl-5-pentyladamantane;propan-2-one
SMILESCC(C)=O.CCCCCC12CC3CC(CCCC)(CC(CCCC)(C3)C1)C2
InChIInChI=1S/C23H42.C3H6O/c1-4-7-10-13-23-16-20-14-21(18-23,11-8-5-2)17-22(15-20,19-23)12-9-6-3;1-3(2)4/h20H,4-19H2,1-3H3;1-2H3
InChIKeyYRWLCWANYIGGCE-UHFFFAOYSA-N
XLogP8.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.67
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,3-dibutyl-5-pentyladamantane;propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[7-butyl-1-(3-hydroxypropyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]propan-1-ol
CID 177137807
1-hexyladamantane
CID 585171
11-(3-tridecyl-1-bicyclo[1.1.1]pentanyl)undecanamide
CID 175975616
1-ethyl-3,5-dipropyladamantane
CID 609649
3,5-dipropyladamantan-1-ol
CID 71257511
3-butyladamantan-1-ol
CID 71257981
3-butyl-5-methyladamantan-1-amine
CID 10013787
1-butyl-3-(3-butyl-1-adamantyl)adamantane
CID 90876469
1-butan-2-yl-3-butyl-5-(3,5-dibutyl-1-adamantyl)adamantane
CID 58203019
hexane;methanol;propan-2-one
CID 174562588
1-pentylbicyclo[2.2.2]octane
CID 13184608
1-(2-nonyl-1,3-dioxolan-2-yl)propan-2-one
CID 21301805

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-5-pentyladamantane;propan-2-one?
The IUPAC name of 1,3-dibutyl-5-pentyladamantane;propan-2-one (CID 178033195) is 1,3-dibutyl-5-pentyladamantane;propan-2-one.
What is the SMILES notation for 1,3-dibutyl-5-pentyladamantane;propan-2-one?
The canonical SMILES for 1,3-dibutyl-5-pentyladamantane;propan-2-one is CC(C)=O.CCCCCC12CC3CC(CCCC)(CC(CCCC)(C3)C1)C2.
What is the InChIKey of 1,3-dibutyl-5-pentyladamantane;propan-2-one?
The InChIKey is YRWLCWANYIGGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42.C3H6O/c1-4-7-10-13-23-16-20-14-21(18-23,11-8-5-2)17-22(15-20,19-23)12-9-6-3;1-3(2)4/h20H,4-19H2,1-3H3;1-2H3.
What are the key properties of 1,3-dibutyl-5-pentyladamantane;propan-2-one?
1,3-dibutyl-5-pentyladamantane;propan-2-one has a molecular weight of 376.67 g/mol, XLogP of 8.50, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-5-pentyladamantane;propan-2-one is sourced from PubChem (CID 178033195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).