2-(1-adamantyl)but-3-ynoic acid

C14H18O2 — CID 23219350

IUPAC2-(1-adamantyl)but-3-ynoic acid
SMILESC#CC(C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H18O2/c1-2-12(13(15)16)14-6-9-3-10(7-14)5-11(4-9)8-14/h1,9-12H,3-8H2,(H,15,16)
InChIKeyWDIVCDTVWWVROT-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.54
Rot. Bonds2

About 2-(1-adamantyl)but-3-ynoic acid

2-(1-adamantyl)but-3-ynoic acid (PubChem CID 23219350) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-(1-adamantyl)but-3-ynoic acid.

Molecular Properties

Compound Name2-(1-adamantyl)but-3-ynoic acid
PubChem CID23219350
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name2-(1-adamantyl)but-3-ynoic acid
SMILESC#CC(C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H18O2/c1-2-12(13(15)16)14-6-9-3-10(7-14)5-11(4-9)8-14/h1,9-12H,3-8H2,(H,15,16)
InChIKeyWDIVCDTVWWVROT-UHFFFAOYSA-N
XLogP2.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantyl)propanedioic acid;methane
CID 158035094
2-(1-adamantyl)-2-bromoacetic acid
CID 2769715
2-(1-adamantyl)-2-aminoacetic acid;hydrochloride
CID 75301043
2-(1-adamantyl)-2-aminoacetic acid;dihydrochloride
CID 131675912
2-(1-adamantyl)-2-[dimethyl-tris(trimethylsilyl)silylsilyl]acetic acid
CID 14641002
2-(1-adamantyl)-3-aminobutanedioic acid
CID 20976630
2-(1-adamantyl)-2-(methylamino)acetic acid
CID 11229817
2-[1-(1-adamantyl)ethylamino]propanoic acid
CID 54959577
(2S)-2-acetamido-2-(1-adamantyl)acetic acid
CID 11253749
2-[3-(1-carboxyethyl)-1-adamantyl]propanoic acid
CID 170199454
1-(1-adamantyl)but-3-yn-1-ol
CID 62796395
(2R)-2-chloro-2-[(5S,7R)-3-methyl-1-adamantyl]acetic acid
CID 129418689

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)but-3-ynoic acid?
The IUPAC name of 2-(1-adamantyl)but-3-ynoic acid (CID 23219350) is 2-(1-adamantyl)but-3-ynoic acid.
What is the SMILES notation for 2-(1-adamantyl)but-3-ynoic acid?
The canonical SMILES for 2-(1-adamantyl)but-3-ynoic acid is C#CC(C(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)but-3-ynoic acid?
The InChIKey is WDIVCDTVWWVROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-2-12(13(15)16)14-6-9-3-10(7-14)5-11(4-9)8-14/h1,9-12H,3-8H2,(H,15,16).
What are the key properties of 2-(1-adamantyl)but-3-ynoic acid?
2-(1-adamantyl)but-3-ynoic acid has a molecular weight of 218.30 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)but-3-ynoic acid is sourced from PubChem (CID 23219350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).