1-oct-1-ynyladamantane

C18H28 — CID 15274347

IUPAC1-oct-1-ynyladamantane
SMILESCCCCCCC#CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H28/c1-2-3-4-5-6-7-8-18-12-15-9-16(13-18)11-17(10-15)14-18/h15-17H,2-6,9-14H2,1H3
InChIKeyNGWWEBWKNOBDDQ-UHFFFAOYSA-N
MW244.42 g/mol
LogP5.18
Rot. Bonds4

About 1-oct-1-ynyladamantane

1-oct-1-ynyladamantane (PubChem CID 15274347) has the molecular formula C18H28 and a molecular weight of 244.42 g/mol. Its IUPAC name is 1-oct-1-ynyladamantane.

Molecular Properties

Compound Name1-oct-1-ynyladamantane
PubChem CID15274347
Molecular FormulaC18H28
Molecular Weight244.42 g/mol
Exact Mass244.22
IUPAC Name1-oct-1-ynyladamantane
SMILESCCCCCCC#CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H28/c1-2-3-4-5-6-7-8-18-12-15-9-16(13-18)11-17(10-15)14-18/h15-17H,2-6,9-14H2,1H3
InChIKeyNGWWEBWKNOBDDQ-UHFFFAOYSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.42
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-oct-1-ynyladamantane?
The IUPAC name of 1-oct-1-ynyladamantane (CID 15274347) is 1-oct-1-ynyladamantane.
What is the SMILES notation for 1-oct-1-ynyladamantane?
The canonical SMILES for 1-oct-1-ynyladamantane is CCCCCCC#CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-oct-1-ynyladamantane?
The InChIKey is NGWWEBWKNOBDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28/c1-2-3-4-5-6-7-8-18-12-15-9-16(13-18)11-17(10-15)14-18/h15-17H,2-6,9-14H2,1H3.
What are the key properties of 1-oct-1-ynyladamantane?
1-oct-1-ynyladamantane has a molecular weight of 244.42 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oct-1-ynyladamantane is sourced from PubChem (CID 15274347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).