3-(1-adamantyl)-4-butylbenzoic acid

C21H28O2 — CID 14852537

IUPAC3-(1-adamantyl)-4-butylbenzoic acid
SMILESCCCCc1ccc(C(=O)O)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H28O2/c1-2-3-4-17-5-6-18(20(22)23)10-19(17)21-11-14-7-15(12-21)9-16(8-14)13-21/h5-6,10,14-16H,2-4,7-9,11-13H2,1H3,(H,22,23)
InChIKeyRNOPGLPBSXEANX-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.20
Rot. Bonds5

About 3-(1-adamantyl)-4-butylbenzoic acid

3-(1-adamantyl)-4-butylbenzoic acid (PubChem CID 14852537) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 3-(1-adamantyl)-4-butylbenzoic acid.

Molecular Properties

Compound Name3-(1-adamantyl)-4-butylbenzoic acid
PubChem CID14852537
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name3-(1-adamantyl)-4-butylbenzoic acid
SMILESCCCCc1ccc(C(=O)O)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H28O2/c1-2-3-4-17-5-6-18(20(22)23)10-19(17)21-11-14-7-15(12-21)9-16(8-14)13-21/h5-6,10,14-16H,2-4,7-9,11-13H2,1H3,(H,22,23)
InChIKeyRNOPGLPBSXEANX-UHFFFAOYSA-N
XLogP5.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-4-butylbenzoic acid?
The IUPAC name of 3-(1-adamantyl)-4-butylbenzoic acid (CID 14852537) is 3-(1-adamantyl)-4-butylbenzoic acid.
What is the SMILES notation for 3-(1-adamantyl)-4-butylbenzoic acid?
The canonical SMILES for 3-(1-adamantyl)-4-butylbenzoic acid is CCCCc1ccc(C(=O)O)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-4-butylbenzoic acid?
The InChIKey is RNOPGLPBSXEANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-2-3-4-17-5-6-18(20(22)23)10-19(17)21-11-14-7-15(12-21)9-16(8-14)13-21/h5-6,10,14-16H,2-4,7-9,11-13H2,1H3,(H,22,23).
What are the key properties of 3-(1-adamantyl)-4-butylbenzoic acid?
3-(1-adamantyl)-4-butylbenzoic acid has a molecular weight of 312.45 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-4-butylbenzoic acid is sourced from PubChem (CID 14852537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).