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

C26H26O2 — CID 167707897

IUPAC3-[4-[3-(1-adamantyl)-4-methylphenyl]phenyl]prop-2-ynoic acid
SMILESCc1ccc(-c2ccc(C#CC(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H26O2/c1-17-2-6-23(22-7-3-18(4-8-22)5-9-25(27)28)13-24(17)26-14-19-10-20(15-26)12-21(11-19)16-26/h2-4,6-8,13,19-21H,10-12,14-16H2,1H3,(H,27,28)
InChIKeyIPAPTAFMZBJARE-UHFFFAOYSA-N
MW370.49 g/mol
LogP5.57
Rot. Bonds2

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

3-[4-[3-(1-adamantyl)-4-methylphenyl]phenyl]prop-2-ynoic acid (PubChem CID 167707897) has the molecular formula C26H26O2 and a molecular weight of 370.49 g/mol. Its IUPAC name is 3-[4-[3-(1-adamantyl)-4-methylphenyl]phenyl]prop-2-ynoic acid.

Molecular Properties

Compound Name3-[4-[3-(1-adamantyl)-4-methylphenyl]phenyl]prop-2-ynoic acid
PubChem CID167707897
Molecular FormulaC26H26O2
Molecular Weight370.49 g/mol
Exact Mass370.19
IUPAC Name3-[4-[3-(1-adamantyl)-4-methylphenyl]phenyl]prop-2-ynoic acid
SMILESCc1ccc(-c2ccc(C#CC(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H26O2/c1-17-2-6-23(22-7-3-18(4-8-22)5-9-25(27)28)13-24(17)26-14-19-10-20(15-26)12-21(11-19)16-26/h2-4,6-8,13,19-21H,10-12,14-16H2,1H3,(H,27,28)
InChIKeyIPAPTAFMZBJARE-UHFFFAOYSA-N
XLogP5.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.57
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

3-[4-(1-adamantyl)phenyl]prop-2-ynoic acid
CID 141276738
S-methyl 3-(1-adamantyl)-4-methylbenzenecarbothioate
CID 19372189
2-[3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-methylphenyl]-6-methylnaphthalene
CID 142475789
4-[3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl]benzoic acid
CID 10112471
1-(2-methoxy-5-phenylphenyl)adamantane
CID 67688498
2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethylphenyl]phenolate
CID 54719348
CID 66755533
CID 66755533
1-[2-[4-[4-[2-(1-adamantyl)ethynyl]phenyl]phenyl]ethynyl]adamantane
CID 102385939
3-[3-(1-adamantyl)-4-hydroxyphenyl]-5-phenylbenzaldehyde
CID 86592393
(E)-3-[4-[3-(1-adamantyl)-4-(2-oxopropoxy)phenyl]phenyl]prop-2-enoic acid
CID 157237556
7-[3-(1-adamantyl)-4-hydroxyphenyl]-2-oxochromene-3-carboxylic acid
CID 87384020
4-[2-[3-(1-adamantyl)-4-[1-(1-methoxyethoxy)ethyl]phenyl]ethynyl]benzoic acid
CID 19063007

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(1-adamantyl)-4-methylphenyl]phenyl]prop-2-ynoic acid?
The IUPAC name of 3-[4-[3-(1-adamantyl)-4-methylphenyl]phenyl]prop-2-ynoic acid (CID 167707897) is 3-[4-[3-(1-adamantyl)-4-methylphenyl]phenyl]prop-2-ynoic acid.
What is the SMILES notation for 3-[4-[3-(1-adamantyl)-4-methylphenyl]phenyl]prop-2-ynoic acid?
The canonical SMILES for 3-[4-[3-(1-adamantyl)-4-methylphenyl]phenyl]prop-2-ynoic acid is Cc1ccc(-c2ccc(C#CC(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[4-[3-(1-adamantyl)-4-methylphenyl]phenyl]prop-2-ynoic acid?
The InChIKey is IPAPTAFMZBJARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O2/c1-17-2-6-23(22-7-3-18(4-8-22)5-9-25(27)28)13-24(17)26-14-19-10-20(15-26)12-21(11-19)16-26/h2-4,6-8,13,19-21H,10-12,14-16H2,1H3,(H,27,28).
What are the key properties of 3-[4-[3-(1-adamantyl)-4-methylphenyl]phenyl]prop-2-ynoic acid?
3-[4-[3-(1-adamantyl)-4-methylphenyl]phenyl]prop-2-ynoic acid has a molecular weight of 370.49 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(1-adamantyl)-4-methylphenyl]phenyl]prop-2-ynoic acid is sourced from PubChem (CID 167707897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).