2-(2-ethynylphenyl)adamantane

C18H20 — CID 19857440

IUPAC2-(2-ethynylphenyl)adamantane
SMILESC#Cc1ccccc1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H20/c1-2-14-5-3-4-6-17(14)18-15-8-12-7-13(10-15)11-16(18)9-12/h1,3-6,12-13,15-16,18H,7-11H2
InChIKeyBAYWCHHNGWKDCU-UHFFFAOYSA-N
MW236.36 g/mol
LogP4.21
Rot. Bonds1

About 2-(2-ethynylphenyl)adamantane

2-(2-ethynylphenyl)adamantane (PubChem CID 19857440) has the molecular formula C18H20 and a molecular weight of 236.36 g/mol. Its IUPAC name is 2-(2-ethynylphenyl)adamantane.

Molecular Properties

Compound Name2-(2-ethynylphenyl)adamantane
PubChem CID19857440
Molecular FormulaC18H20
Molecular Weight236.36 g/mol
Exact Mass236.16
IUPAC Name2-(2-ethynylphenyl)adamantane
SMILESC#Cc1ccccc1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H20/c1-2-14-5-3-4-6-17(14)18-15-8-12-7-13(10-15)11-16(18)9-12/h1,3-6,12-13,15-16,18H,7-11H2
InChIKeyBAYWCHHNGWKDCU-UHFFFAOYSA-N
XLogP4.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 54.21
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 2-(2-ethynylphenyl)adamantane?
The IUPAC name of 2-(2-ethynylphenyl)adamantane (CID 19857440) is 2-(2-ethynylphenyl)adamantane.
What is the SMILES notation for 2-(2-ethynylphenyl)adamantane?
The canonical SMILES for 2-(2-ethynylphenyl)adamantane is C#Cc1ccccc1C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(2-ethynylphenyl)adamantane?
The InChIKey is BAYWCHHNGWKDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20/c1-2-14-5-3-4-6-17(14)18-15-8-12-7-13(10-15)11-16(18)9-12/h1,3-6,12-13,15-16,18H,7-11H2.
What are the key properties of 2-(2-ethynylphenyl)adamantane?
2-(2-ethynylphenyl)adamantane has a molecular weight of 236.36 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethynylphenyl)adamantane is sourced from PubChem (CID 19857440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).