2-(1-adamantylmethyl)benzene-1,3-dicarboxylic acid

C19H22O4 — CID 174594523

IUPAC2-(1-adamantylmethyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cccc(C(=O)O)c1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H22O4/c20-17(21)14-2-1-3-15(18(22)23)16(14)10-19-7-11-4-12(8-19)6-13(5-11)9-19/h1-3,11-13H,4-10H2,(H,20,21)(H,22,23)
InChIKeyAETNXJMNGGWZCY-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.84
Rot. Bonds4

About 2-(1-adamantylmethyl)benzene-1,3-dicarboxylic acid

2-(1-adamantylmethyl)benzene-1,3-dicarboxylic acid (PubChem CID 174594523) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-(1-adamantylmethyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-(1-adamantylmethyl)benzene-1,3-dicarboxylic acid
PubChem CID174594523
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name2-(1-adamantylmethyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cccc(C(=O)O)c1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H22O4/c20-17(21)14-2-1-3-15(18(22)23)16(14)10-19-7-11-4-12(8-19)6-13(5-11)9-19/h1-3,11-13H,4-10H2,(H,20,21)(H,22,23)
InChIKeyAETNXJMNGGWZCY-UHFFFAOYSA-N
XLogP3.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-adamantyl)phthalic acid
CID 141137519
2,6-bis(1-adamantyl)benzoic acid
CID 122626178
bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid
CID 174778770
2-(2,2-dimethylpropyl)benzene-1,3-dicarboxylic acid
CID 21221868
2-(2-cyclopropylpropyl)benzene-1,3-dicarboxylic acid
CID 174763989
2-[(1-hexylcyclopropyl)methyl]benzene-1,3-dicarboxylic acid
CID 174389310
2-(2-hydroxyethyl)benzene-1,3-dicarboxylic acid
CID 19913521
N-[3-(1-adamantylmethyl)phenyl]adamantane-1-carboxamide
CID 171577019
2-(1-adamantylmethyl)-5-(2-phenylethyl)-1H-imidazole-4-carboxylic acid
CID 18405566
1-adamantylmethyl 2-bromobenzoate
CID 585244
N-(1-adamantylmethyl)-4-phenylpiperazine-1-carboxamide
CID 8669555
N-(1-adamantylmethyl)-3-amino-2-chlorobenzamide
CID 20670051

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 2-(1-adamantylmethyl)benzene-1,3-dicarboxylic acid (CID 174594523) is 2-(1-adamantylmethyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-(1-adamantylmethyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-(1-adamantylmethyl)benzene-1,3-dicarboxylic acid is O=C(O)c1cccc(C(=O)O)c1CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantylmethyl)benzene-1,3-dicarboxylic acid?
The InChIKey is AETNXJMNGGWZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c20-17(21)14-2-1-3-15(18(22)23)16(14)10-19-7-11-4-12(8-19)6-13(5-11)9-19/h1-3,11-13H,4-10H2,(H,20,21)(H,22,23).
What are the key properties of 2-(1-adamantylmethyl)benzene-1,3-dicarboxylic acid?
2-(1-adamantylmethyl)benzene-1,3-dicarboxylic acid has a molecular weight of 314.38 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174594523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).