2-[3-(1-carboxyethyl)-1-adamantyl]propanoic acid

C16H24O4 — CID 170199454

IUPAC2-[3-(1-carboxyethyl)-1-adamantyl]propanoic acid
SMILESCC(C(=O)O)C12CC3CC(C1)CC(C(C)C(=O)O)(C3)C2
InChIInChI=1S/C16H24O4/c1-9(13(17)18)15-4-11-3-12(5-15)7-16(6-11,8-15)10(2)14(19)20/h9-12H,3-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeySAIIWEAGHJRFDQ-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.01
Rot. Bonds4

About 2-[3-(1-carboxyethyl)-1-adamantyl]propanoic acid

2-[3-(1-carboxyethyl)-1-adamantyl]propanoic acid (PubChem CID 170199454) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-[3-(1-carboxyethyl)-1-adamantyl]propanoic acid.

Molecular Properties

Compound Name2-[3-(1-carboxyethyl)-1-adamantyl]propanoic acid
PubChem CID170199454
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name2-[3-(1-carboxyethyl)-1-adamantyl]propanoic acid
SMILESCC(C(=O)O)C12CC3CC(C1)CC(C(C)C(=O)O)(C3)C2
InChIInChI=1S/C16H24O4/c1-9(13(17)18)15-4-11-3-12(5-15)7-16(6-11,8-15)10(2)14(19)20/h9-12H,3-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeySAIIWEAGHJRFDQ-UHFFFAOYSA-N
XLogP3.01
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-carboxyethyl)-1-adamantyl]propanoic acid?
The IUPAC name of 2-[3-(1-carboxyethyl)-1-adamantyl]propanoic acid (CID 170199454) is 2-[3-(1-carboxyethyl)-1-adamantyl]propanoic acid.
What is the SMILES notation for 2-[3-(1-carboxyethyl)-1-adamantyl]propanoic acid?
The canonical SMILES for 2-[3-(1-carboxyethyl)-1-adamantyl]propanoic acid is CC(C(=O)O)C12CC3CC(C1)CC(C(C)C(=O)O)(C3)C2.
What is the InChIKey of 2-[3-(1-carboxyethyl)-1-adamantyl]propanoic acid?
The InChIKey is SAIIWEAGHJRFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-9(13(17)18)15-4-11-3-12(5-15)7-16(6-11,8-15)10(2)14(19)20/h9-12H,3-8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[3-(1-carboxyethyl)-1-adamantyl]propanoic acid?
2-[3-(1-carboxyethyl)-1-adamantyl]propanoic acid has a molecular weight of 280.36 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-carboxyethyl)-1-adamantyl]propanoic acid is sourced from PubChem (CID 170199454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).