3-(1-adamantyl)-2-methyl-3-phenylprop-2-enoic acid

C20H24O2 — CID 68789532

IUPAC3-(1-adamantyl)-2-methyl-3-phenylprop-2-enoic acid
SMILESCC(C(=O)O)=C(c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24O2/c1-13(19(21)22)18(17-5-3-2-4-6-17)20-10-14-7-15(11-20)9-16(8-14)12-20/h2-6,14-16H,7-12H2,1H3,(H,21,22)
InChIKeyKTRQKYLCXSIOGT-UHFFFAOYSA-N
MW296.41 g/mol
LogP4.76
Rot. Bonds3

About 3-(1-adamantyl)-2-methyl-3-phenylprop-2-enoic acid

3-(1-adamantyl)-2-methyl-3-phenylprop-2-enoic acid (PubChem CID 68789532) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-(1-adamantyl)-2-methyl-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name3-(1-adamantyl)-2-methyl-3-phenylprop-2-enoic acid
PubChem CID68789532
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name3-(1-adamantyl)-2-methyl-3-phenylprop-2-enoic acid
SMILESCC(C(=O)O)=C(c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24O2/c1-13(19(21)22)18(17-5-3-2-4-6-17)20-10-14-7-15(11-20)9-16(8-14)12-20/h2-6,14-16H,7-12H2,1H3,(H,21,22)
InChIKeyKTRQKYLCXSIOGT-UHFFFAOYSA-N
XLogP4.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

adamantane-1-carboxylic acid;benzamide
CID 175381809
N-[1-(1-adamantyl)ethylideneamino]benzamide
CID 4099751
N-(benzenecarbonothioyl)adamantane-1-carboxamide
CID 135032274
trisodium;tris([1-adamantyl(phenyl)methylidene]azanide);benzene
CID 139152158
3-(1-adamantyl)-4-hydroxy-2-methylbut-2-enoic acid
CID 68549790
1-[diazo(phenyl)methyl]adamantane
CID 102002808
bis(adamantane-1-carboxylic acid);iodobenzene
CID 175091348
N-phenyl-N-propan-2-yladamantane-1-carboxamide
CID 20800672
2-(1-adamantyl)-2-methyl-1-phenylbutane-1,3-dione
CID 14910899
S-phenyl adamantane-1-carbothioate
CID 139084175
1-adamantyl benzoate
CID 2753105
2-(1-adamantyl)-1,3-diphenylpropane-1,3-dione
CID 570219

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-2-methyl-3-phenylprop-2-enoic acid?
The IUPAC name of 3-(1-adamantyl)-2-methyl-3-phenylprop-2-enoic acid (CID 68789532) is 3-(1-adamantyl)-2-methyl-3-phenylprop-2-enoic acid.
What is the SMILES notation for 3-(1-adamantyl)-2-methyl-3-phenylprop-2-enoic acid?
The canonical SMILES for 3-(1-adamantyl)-2-methyl-3-phenylprop-2-enoic acid is CC(C(=O)O)=C(c1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-2-methyl-3-phenylprop-2-enoic acid?
The InChIKey is KTRQKYLCXSIOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2/c1-13(19(21)22)18(17-5-3-2-4-6-17)20-10-14-7-15(11-20)9-16(8-14)12-20/h2-6,14-16H,7-12H2,1H3,(H,21,22).
What are the key properties of 3-(1-adamantyl)-2-methyl-3-phenylprop-2-enoic acid?
3-(1-adamantyl)-2-methyl-3-phenylprop-2-enoic acid has a molecular weight of 296.41 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-2-methyl-3-phenylprop-2-enoic acid is sourced from PubChem (CID 68789532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).