2-[3-[3-(1-carboxybutyl)-1-adamantyl]-1-adamantyl]pentanoic acid

C30H46O4 — CID 22660518

IUPAC2-[3-[3-(1-carboxybutyl)-1-adamantyl]-1-adamantyl]pentanoic acid
SMILESCCCC(C(=O)O)C12CC3CC(C1)CC(C14CC5CC(CC(C(CCC)C(=O)O)(C5)C1)C4)(C3)C2
InChIInChI=1S/C30H46O4/c1-3-5-23(25(31)32)27-9-19-7-20(10-27)14-29(13-19,17-27)30-15-21-8-22(16-30)12-28(11-21,18-30)24(6-4-2)26(33)34/h19-24H,3-18H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyPVGQRVDXPZCILW-UHFFFAOYSA-N
MW470.69 g/mol
LogP7.16
Rot. Bonds9

About 2-[3-[3-(1-carboxybutyl)-1-adamantyl]-1-adamantyl]pentanoic acid

2-[3-[3-(1-carboxybutyl)-1-adamantyl]-1-adamantyl]pentanoic acid (PubChem CID 22660518) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is 2-[3-[3-(1-carboxybutyl)-1-adamantyl]-1-adamantyl]pentanoic acid.

Molecular Properties

Compound Name2-[3-[3-(1-carboxybutyl)-1-adamantyl]-1-adamantyl]pentanoic acid
PubChem CID22660518
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name2-[3-[3-(1-carboxybutyl)-1-adamantyl]-1-adamantyl]pentanoic acid
SMILESCCCC(C(=O)O)C12CC3CC(C1)CC(C14CC5CC(CC(C(CCC)C(=O)O)(C5)C1)C4)(C3)C2
InChIInChI=1S/C30H46O4/c1-3-5-23(25(31)32)27-9-19-7-20(10-27)14-29(13-19,17-27)30-15-21-8-22(16-30)12-28(11-21,18-30)24(6-4-2)26(33)34/h19-24H,3-18H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyPVGQRVDXPZCILW-UHFFFAOYSA-N
XLogP7.16
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(1-carboxybutyl)-1-adamantyl]-1-adamantyl]pentanoic acid?
The IUPAC name of 2-[3-[3-(1-carboxybutyl)-1-adamantyl]-1-adamantyl]pentanoic acid (CID 22660518) is 2-[3-[3-(1-carboxybutyl)-1-adamantyl]-1-adamantyl]pentanoic acid.
What is the SMILES notation for 2-[3-[3-(1-carboxybutyl)-1-adamantyl]-1-adamantyl]pentanoic acid?
The canonical SMILES for 2-[3-[3-(1-carboxybutyl)-1-adamantyl]-1-adamantyl]pentanoic acid is CCCC(C(=O)O)C12CC3CC(C1)CC(C14CC5CC(CC(C(CCC)C(=O)O)(C5)C1)C4)(C3)C2.
What is the InChIKey of 2-[3-[3-(1-carboxybutyl)-1-adamantyl]-1-adamantyl]pentanoic acid?
The InChIKey is PVGQRVDXPZCILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O4/c1-3-5-23(25(31)32)27-9-19-7-20(10-27)14-29(13-19,17-27)30-15-21-8-22(16-30)12-28(11-21,18-30)24(6-4-2)26(33)34/h19-24H,3-18H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 2-[3-[3-(1-carboxybutyl)-1-adamantyl]-1-adamantyl]pentanoic acid?
2-[3-[3-(1-carboxybutyl)-1-adamantyl]-1-adamantyl]pentanoic acid has a molecular weight of 470.69 g/mol, XLogP of 7.16, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(1-carboxybutyl)-1-adamantyl]-1-adamantyl]pentanoic acid is sourced from PubChem (CID 22660518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).