2,6-bis(1-adamantyl)benzoic acid

C27H34O2 — CID 122626178

IUPAC2,6-bis(1-adamantyl)benzoic acid
SMILESO=C(O)c1c(C23CC4CC(CC(C4)C2)C3)cccc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H34O2/c28-25(29)24-22(26-10-16-4-17(11-26)6-18(5-16)12-26)2-1-3-23(24)27-13-19-7-20(14-27)9-21(8-19)15-27/h1-3,16-21H,4-15H2,(H,28,29)
InChIKeyDRFMKQOPARJMDA-UHFFFAOYSA-N
MW390.57 g/mol
LogP6.32
Rot. Bonds3

About 2,6-bis(1-adamantyl)benzoic acid

2,6-bis(1-adamantyl)benzoic acid (PubChem CID 122626178) has the molecular formula C27H34O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 2,6-bis(1-adamantyl)benzoic acid.

Molecular Properties

Compound Name2,6-bis(1-adamantyl)benzoic acid
PubChem CID122626178
Molecular FormulaC27H34O2
Molecular Weight390.57 g/mol
Exact Mass390.26
IUPAC Name2,6-bis(1-adamantyl)benzoic acid
SMILESO=C(O)c1c(C23CC4CC(CC(C4)C2)C3)cccc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H34O2/c28-25(29)24-22(26-10-16-4-17(11-26)6-18(5-16)12-26)2-1-3-23(24)27-13-19-7-20(14-27)9-21(8-19)15-27/h1-3,16-21H,4-15H2,(H,28,29)
InChIKeyDRFMKQOPARJMDA-UHFFFAOYSA-N
XLogP6.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(1-adamantyl)benzoic acid?
The IUPAC name of 2,6-bis(1-adamantyl)benzoic acid (CID 122626178) is 2,6-bis(1-adamantyl)benzoic acid.
What is the SMILES notation for 2,6-bis(1-adamantyl)benzoic acid?
The canonical SMILES for 2,6-bis(1-adamantyl)benzoic acid is O=C(O)c1c(C23CC4CC(CC(C4)C2)C3)cccc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2,6-bis(1-adamantyl)benzoic acid?
The InChIKey is DRFMKQOPARJMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O2/c28-25(29)24-22(26-10-16-4-17(11-26)6-18(5-16)12-26)2-1-3-23(24)27-13-19-7-20(14-27)9-21(8-19)15-27/h1-3,16-21H,4-15H2,(H,28,29).
What are the key properties of 2,6-bis(1-adamantyl)benzoic acid?
2,6-bis(1-adamantyl)benzoic acid has a molecular weight of 390.57 g/mol, XLogP of 6.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(1-adamantyl)benzoic acid is sourced from PubChem (CID 122626178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).