3-[4-(1-adamantyl)phenyl]prop-2-ynoic acid

C19H20O2 — CID 141276738

IUPAC3-[4-(1-adamantyl)phenyl]prop-2-ynoic acid
SMILESO=C(O)C#Cc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H20O2/c20-18(21)6-3-13-1-4-17(5-2-13)19-10-14-7-15(11-19)9-16(8-14)12-19/h1-2,4-5,14-16H,7-12H2,(H,20,21)
InChIKeyTXKMOXQIIZURJK-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.59
Rot. Bonds1

About 3-[4-(1-adamantyl)phenyl]prop-2-ynoic acid

3-[4-(1-adamantyl)phenyl]prop-2-ynoic acid (PubChem CID 141276738) has the molecular formula C19H20O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[4-(1-adamantyl)phenyl]prop-2-ynoic acid.

Molecular Properties

Compound Name3-[4-(1-adamantyl)phenyl]prop-2-ynoic acid
PubChem CID141276738
Molecular FormulaC19H20O2
Molecular Weight280.37 g/mol
Exact Mass280.15
IUPAC Name3-[4-(1-adamantyl)phenyl]prop-2-ynoic acid
SMILESO=C(O)C#Cc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H20O2/c20-18(21)6-3-13-1-4-17(5-2-13)19-10-14-7-15(11-19)9-16(8-14)12-19/h1-2,4-5,14-16H,7-12H2,(H,20,21)
InChIKeyTXKMOXQIIZURJK-UHFFFAOYSA-N
XLogP3.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-[4-(1-adamantyl)phenyl]prop-2-ynoic acid?
The IUPAC name of 3-[4-(1-adamantyl)phenyl]prop-2-ynoic acid (CID 141276738) is 3-[4-(1-adamantyl)phenyl]prop-2-ynoic acid.
What is the SMILES notation for 3-[4-(1-adamantyl)phenyl]prop-2-ynoic acid?
The canonical SMILES for 3-[4-(1-adamantyl)phenyl]prop-2-ynoic acid is O=C(O)C#Cc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 3-[4-(1-adamantyl)phenyl]prop-2-ynoic acid?
The InChIKey is TXKMOXQIIZURJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2/c20-18(21)6-3-13-1-4-17(5-2-13)19-10-14-7-15(11-19)9-16(8-14)12-19/h1-2,4-5,14-16H,7-12H2,(H,20,21).
What are the key properties of 3-[4-(1-adamantyl)phenyl]prop-2-ynoic acid?
3-[4-(1-adamantyl)phenyl]prop-2-ynoic acid has a molecular weight of 280.37 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-adamantyl)phenyl]prop-2-ynoic acid is sourced from PubChem (CID 141276738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).