1-but-1-ynyladamantane

C14H20 — CID 14362195

IUPAC1-but-1-ynyladamantane
SMILESCCC#CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H20/c1-2-3-4-14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13H,2,5-10H2,1H3
InChIKeyBWXPYXPSEGIPIK-UHFFFAOYSA-N
MW188.31 g/mol
LogP3.62
Rot. Bonds

About 1-but-1-ynyladamantane

1-but-1-ynyladamantane (PubChem CID 14362195) has the molecular formula C14H20 and a molecular weight of 188.31 g/mol. Its IUPAC name is 1-but-1-ynyladamantane.

Molecular Properties

Compound Name1-but-1-ynyladamantane
PubChem CID14362195
Molecular FormulaC14H20
Molecular Weight188.31 g/mol
Exact Mass188.16
IUPAC Name1-but-1-ynyladamantane
SMILESCCC#CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H20/c1-2-3-4-14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13H,2,5-10H2,1H3
InChIKeyBWXPYXPSEGIPIK-UHFFFAOYSA-N
XLogP3.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.31
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dimethyladamantane
CID 12800
1,3,5-Trimethyladamantane
CID 136552
1-Methyladamantane
CID 136607
1-Ethynyladamantane
CID 594781
1,3,5,7-Tetramethyladamantane
CID 137155
1-Ethyl-3-methyladamantane
CID 519330
1,3-Dimethyl-5-ethyladamantane
CID 519331
1-Ethyladamantane
CID 522637
1-(Prop-2-yn-1-yl)adamantane
CID 12859733
1,3-di-n-Propyladamantane
CID 600830
1-Butyladamantane
CID 518949
1,3-Diethyladamantane
CID 520173

Frequently Asked Questions

What is the IUPAC name of 1-but-1-ynyladamantane?
The IUPAC name of 1-but-1-ynyladamantane (CID 14362195) is 1-but-1-ynyladamantane.
What is the SMILES notation for 1-but-1-ynyladamantane?
The canonical SMILES for 1-but-1-ynyladamantane is CCC#CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-but-1-ynyladamantane?
The InChIKey is BWXPYXPSEGIPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20/c1-2-3-4-14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13H,2,5-10H2,1H3.
What are the key properties of 1-but-1-ynyladamantane?
1-but-1-ynyladamantane has a molecular weight of 188.31 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-ynyladamantane is sourced from PubChem (CID 14362195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).