1-hexyladamantane

C16H28 — CID 585171

IUPAC1-hexyladamantane
SMILESCCCCCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H28/c1-2-3-4-5-6-16-10-13-7-14(11-16)9-15(8-13)12-16/h13-15H,2-12H2,1H3
InChIKeyDHWIUNJDGPKQKI-UHFFFAOYSA-N
MW220.40 g/mol
LogP5.17
Rot. Bonds5

About 1-hexyladamantane

1-hexyladamantane (PubChem CID 585171) has the molecular formula C16H28 and a molecular weight of 220.40 g/mol. Its IUPAC name is 1-hexyladamantane.

Molecular Properties

Compound Name1-hexyladamantane
PubChem CID585171
Molecular FormulaC16H28
Molecular Weight220.40 g/mol
Exact Mass220.22
IUPAC Name1-hexyladamantane
SMILESCCCCCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H28/c1-2-3-4-5-6-16-10-13-7-14(11-16)9-15(8-13)12-16/h13-15H,2-12H2,1H3
InChIKeyDHWIUNJDGPKQKI-UHFFFAOYSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500220.40
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-(3-butyl-1-adamantyl)adamantane
CID 90876469
1-(1-adamantyl)nonan-2-one
CID 114966533
7-(1-adamantyl)heptanamide
CID 173130136
1-[2-[butyl(hexoxy)phosphoryl]oxyethyl]adamantane
CID 91716582
adamantane;hexane
CID 157109132
1-pentylbicyclo[2.2.2]octane
CID 13184608
1,3-dibutyl-5-pentyladamantane;propan-2-one
CID 178033195
3-butyladamantan-1-ol
CID 71257981
bicyclo[2.2.1]heptane;heptane
CID 161465006
2-[2-(1-adamantyl)ethyl-butylamino]ethanol
CID 60689159
2-octyladamantan-2-ol
CID 22603447
(5S,7R)-1-dodecyl-N-ethyladamantan-2-amine
CID 24806904

Frequently Asked Questions

What is the IUPAC name of 1-hexyladamantane?
The IUPAC name of 1-hexyladamantane (CID 585171) is 1-hexyladamantane.
What is the SMILES notation for 1-hexyladamantane?
The canonical SMILES for 1-hexyladamantane is CCCCCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-hexyladamantane?
The InChIKey is DHWIUNJDGPKQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28/c1-2-3-4-5-6-16-10-13-7-14(11-16)9-15(8-13)12-16/h13-15H,2-12H2,1H3.
What are the key properties of 1-hexyladamantane?
1-hexyladamantane has a molecular weight of 220.40 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyladamantane is sourced from PubChem (CID 585171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).