1-buta-1,3-diynyladamantane

C14H16 — CID 101005491

IUPAC1-buta-1,3-diynyladamantane
SMILESC#CC#CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H16/c1-2-3-4-14-8-11-5-12(9-14)7-13(6-11)10-14/h1,11-13H,5-10H2
InChIKeyIQLKYVJKDHTWDS-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.84
Rot. Bonds

About 1-buta-1,3-diynyladamantane

1-buta-1,3-diynyladamantane (PubChem CID 101005491) has the molecular formula C14H16 and a molecular weight of 184.28 g/mol. Its IUPAC name is 1-buta-1,3-diynyladamantane.

Molecular Properties

Compound Name1-buta-1,3-diynyladamantane
PubChem CID101005491
Molecular FormulaC14H16
Molecular Weight184.28 g/mol
Exact Mass184.13
IUPAC Name1-buta-1,3-diynyladamantane
SMILESC#CC#CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H16/c1-2-3-4-14-8-11-5-12(9-14)7-13(6-11)10-14/h1,11-13H,5-10H2
InChIKeyIQLKYVJKDHTWDS-UHFFFAOYSA-N
XLogP2.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-diynyladamantane?
The IUPAC name of 1-buta-1,3-diynyladamantane (CID 101005491) is 1-buta-1,3-diynyladamantane.
What is the SMILES notation for 1-buta-1,3-diynyladamantane?
The canonical SMILES for 1-buta-1,3-diynyladamantane is C#CC#CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-buta-1,3-diynyladamantane?
The InChIKey is IQLKYVJKDHTWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16/c1-2-3-4-14-8-11-5-12(9-14)7-13(6-11)10-14/h1,11-13H,5-10H2.
What are the key properties of 1-buta-1,3-diynyladamantane?
1-buta-1,3-diynyladamantane has a molecular weight of 184.28 g/mol, XLogP of 2.84, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-diynyladamantane is sourced from PubChem (CID 101005491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).