4-[2-[(5S,7R)-3-methyl-1-adamantyl]acetyl]benzoic acid

C20H24O3 — CID 102121116

IUPAC4-[2-[(5S,7R)-3-methyl-1-adamantyl]acetyl]benzoic acid
SMILESCC12C[C@H]3C[C@@H](C1)CC(CC(=O)c1ccc(C(=O)O)cc1)(C3)C2
InChIInChI=1S/C20H24O3/c1-19-7-13-6-14(8-19)10-20(9-13,12-19)11-17(21)15-2-4-16(5-3-15)18(22)23/h2-5,13-14H,6-12H2,1H3,(H,22,23)/t13-,14+,19?,20?
InChIKeyCBENHQHXLALHLR-LWYUSKRHSA-N
MW312.41 g/mol
LogP4.56
Rot. Bonds4

About 4-[2-[(5S,7R)-3-methyl-1-adamantyl]acetyl]benzoic acid

4-[2-[(5S,7R)-3-methyl-1-adamantyl]acetyl]benzoic acid (PubChem CID 102121116) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 4-[2-[(5S,7R)-3-methyl-1-adamantyl]acetyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(5S,7R)-3-methyl-1-adamantyl]acetyl]benzoic acid
PubChem CID102121116
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name4-[2-[(5S,7R)-3-methyl-1-adamantyl]acetyl]benzoic acid
SMILESCC12C[C@H]3C[C@@H](C1)CC(CC(=O)c1ccc(C(=O)O)cc1)(C3)C2
InChIInChI=1S/C20H24O3/c1-19-7-13-6-14(8-19)10-20(9-13,12-19)11-17(21)15-2-4-16(5-3-15)18(22)23/h2-5,13-14H,6-12H2,1H3,(H,22,23)/t13-,14+,19?,20?
InChIKeyCBENHQHXLALHLR-LWYUSKRHSA-N
XLogP4.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5S,7R)-3-methyl-1-adamantyl]acetyl]benzoic acid?
The IUPAC name of 4-[2-[(5S,7R)-3-methyl-1-adamantyl]acetyl]benzoic acid (CID 102121116) is 4-[2-[(5S,7R)-3-methyl-1-adamantyl]acetyl]benzoic acid.
What is the SMILES notation for 4-[2-[(5S,7R)-3-methyl-1-adamantyl]acetyl]benzoic acid?
The canonical SMILES for 4-[2-[(5S,7R)-3-methyl-1-adamantyl]acetyl]benzoic acid is CC12C[C@H]3C[C@@H](C1)CC(CC(=O)c1ccc(C(=O)O)cc1)(C3)C2.
What is the InChIKey of 4-[2-[(5S,7R)-3-methyl-1-adamantyl]acetyl]benzoic acid?
The InChIKey is CBENHQHXLALHLR-LWYUSKRHSA-N. The full InChI is InChI=1S/C20H24O3/c1-19-7-13-6-14(8-19)10-20(9-13,12-19)11-17(21)15-2-4-16(5-3-15)18(22)23/h2-5,13-14H,6-12H2,1H3,(H,22,23)/t13-,14+,19?,20?.
What are the key properties of 4-[2-[(5S,7R)-3-methyl-1-adamantyl]acetyl]benzoic acid?
4-[2-[(5S,7R)-3-methyl-1-adamantyl]acetyl]benzoic acid has a molecular weight of 312.41 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5S,7R)-3-methyl-1-adamantyl]acetyl]benzoic acid is sourced from PubChem (CID 102121116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).