adamantane-1,2-dicarboxylic acid

C12H16O4 — CID 14390089

IUPACadamantane-1,2-dicarboxylic acid
SMILESO=C(O)C1C2CC3CC(C2)CC1(C(=O)O)C3
InChIInChI=1S/C12H16O4/c13-10(14)9-8-2-6-1-7(3-8)5-12(9,4-6)11(15)16/h6-9H,1-5H2,(H,13,14)(H,15,16)
InChIKeyLBVBDLCCWCJXFA-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.60
Rot. Bonds2

About adamantane-1,2-dicarboxylic acid

adamantane-1,2-dicarboxylic acid (PubChem CID 14390089) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is adamantane-1,2-dicarboxylic acid.

Molecular Properties

Compound Nameadamantane-1,2-dicarboxylic acid
PubChem CID14390089
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Nameadamantane-1,2-dicarboxylic acid
SMILESO=C(O)C1C2CC3CC(C2)CC1(C(=O)O)C3
InChIInChI=1S/C12H16O4/c13-10(14)9-8-2-6-1-7(3-8)5-12(9,4-6)11(15)16/h6-9H,1-5H2,(H,13,14)(H,15,16)
InChIKeyLBVBDLCCWCJXFA-UHFFFAOYSA-N
XLogP1.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of adamantane-1,2-dicarboxylic acid?
The IUPAC name of adamantane-1,2-dicarboxylic acid (CID 14390089) is adamantane-1,2-dicarboxylic acid.
What is the SMILES notation for adamantane-1,2-dicarboxylic acid?
The canonical SMILES for adamantane-1,2-dicarboxylic acid is O=C(O)C1C2CC3CC(C2)CC1(C(=O)O)C3.
What is the InChIKey of adamantane-1,2-dicarboxylic acid?
The InChIKey is LBVBDLCCWCJXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c13-10(14)9-8-2-6-1-7(3-8)5-12(9,4-6)11(15)16/h6-9H,1-5H2,(H,13,14)(H,15,16).
What are the key properties of adamantane-1,2-dicarboxylic acid?
adamantane-1,2-dicarboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane-1,2-dicarboxylic acid is sourced from PubChem (CID 14390089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).