1-but-2-en-2-yl-3-ethynyladamantane

C16H22 — CID 58835491

IUPAC1-but-2-en-2-yl-3-ethynyladamantane
SMILESC#CC12CC3CC(C1)CC(C(C)=CC)(C3)C2
InChIInChI=1S/C16H22/c1-4-12(3)16-9-13-6-14(10-16)8-15(5-2,7-13)11-16/h2,4,13-14H,6-11H2,1,3H3
InChIKeyUOGHGFLPWNFDTH-UHFFFAOYSA-N
MW214.35 g/mol
LogP4.17
Rot. Bonds1

About 1-but-2-en-2-yl-3-ethynyladamantane

1-but-2-en-2-yl-3-ethynyladamantane (PubChem CID 58835491) has the molecular formula C16H22 and a molecular weight of 214.35 g/mol. Its IUPAC name is 1-but-2-en-2-yl-3-ethynyladamantane.

Molecular Properties

Compound Name1-but-2-en-2-yl-3-ethynyladamantane
PubChem CID58835491
Molecular FormulaC16H22
Molecular Weight214.35 g/mol
Exact Mass214.17
IUPAC Name1-but-2-en-2-yl-3-ethynyladamantane
SMILESC#CC12CC3CC(C1)CC(C(C)=CC)(C3)C2
InChIInChI=1S/C16H22/c1-4-12(3)16-9-13-6-14(10-16)8-15(5-2,7-13)11-16/h2,4,13-14H,6-11H2,1,3H3
InChIKeyUOGHGFLPWNFDTH-UHFFFAOYSA-N
XLogP4.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-2-en-2-yl-3-ethynyladamantane?
The IUPAC name of 1-but-2-en-2-yl-3-ethynyladamantane (CID 58835491) is 1-but-2-en-2-yl-3-ethynyladamantane.
What is the SMILES notation for 1-but-2-en-2-yl-3-ethynyladamantane?
The canonical SMILES for 1-but-2-en-2-yl-3-ethynyladamantane is C#CC12CC3CC(C1)CC(C(C)=CC)(C3)C2.
What is the InChIKey of 1-but-2-en-2-yl-3-ethynyladamantane?
The InChIKey is UOGHGFLPWNFDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22/c1-4-12(3)16-9-13-6-14(10-16)8-15(5-2,7-13)11-16/h2,4,13-14H,6-11H2,1,3H3.
What are the key properties of 1-but-2-en-2-yl-3-ethynyladamantane?
1-but-2-en-2-yl-3-ethynyladamantane has a molecular weight of 214.35 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-en-2-yl-3-ethynyladamantane is sourced from PubChem (CID 58835491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).