2-[1-(carboxymethyl)-2-adamantyl]acetic acid

C14H20O4 — CID 90687187

IUPAC2-[1-(carboxymethyl)-2-adamantyl]acetic acid
SMILESO=C(O)CC1C2CC3CC(C2)CC1(CC(=O)O)C3
InChIInChI=1S/C14H20O4/c15-12(16)4-11-10-2-8-1-9(3-10)6-14(11,5-8)7-13(17)18/h8-11H,1-7H2,(H,15,16)(H,17,18)
InChIKeyHKGKNFYMUXHDCV-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.38
Rot. Bonds4

About 2-[1-(carboxymethyl)-2-adamantyl]acetic acid

2-[1-(carboxymethyl)-2-adamantyl]acetic acid (PubChem CID 90687187) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[1-(carboxymethyl)-2-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[1-(carboxymethyl)-2-adamantyl]acetic acid
PubChem CID90687187
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2-[1-(carboxymethyl)-2-adamantyl]acetic acid
SMILESO=C(O)CC1C2CC3CC(C2)CC1(CC(=O)O)C3
InChIInChI=1S/C14H20O4/c15-12(16)4-11-10-2-8-1-9(3-10)6-14(11,5-8)7-13(17)18/h8-11H,1-7H2,(H,15,16)(H,17,18)
InChIKeyHKGKNFYMUXHDCV-UHFFFAOYSA-N
XLogP2.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(carboxymethyl)-2-adamantyl]acetic acid?
The IUPAC name of 2-[1-(carboxymethyl)-2-adamantyl]acetic acid (CID 90687187) is 2-[1-(carboxymethyl)-2-adamantyl]acetic acid.
What is the SMILES notation for 2-[1-(carboxymethyl)-2-adamantyl]acetic acid?
The canonical SMILES for 2-[1-(carboxymethyl)-2-adamantyl]acetic acid is O=C(O)CC1C2CC3CC(C2)CC1(CC(=O)O)C3.
What is the InChIKey of 2-[1-(carboxymethyl)-2-adamantyl]acetic acid?
The InChIKey is HKGKNFYMUXHDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c15-12(16)4-11-10-2-8-1-9(3-10)6-14(11,5-8)7-13(17)18/h8-11H,1-7H2,(H,15,16)(H,17,18).
What are the key properties of 2-[1-(carboxymethyl)-2-adamantyl]acetic acid?
2-[1-(carboxymethyl)-2-adamantyl]acetic acid has a molecular weight of 252.31 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(carboxymethyl)-2-adamantyl]acetic acid is sourced from PubChem (CID 90687187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).