5,7-dimethyladamantane-1,3-dicarboxylic acid

C14H20O4 — CID 2842771

IUPAC5,7-dimethyladamantane-1,3-dicarboxylic acid
SMILESCC12CC3(C)CC(C(=O)O)(C1)CC(C(=O)O)(C2)C3
InChIInChI=1S/C14H20O4/c1-11-3-12(2)6-13(4-11,9(15)16)8-14(5-11,7-12)10(17)18/h3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKGFHKUZOSKDAKW-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.52
Rot. Bonds2

About 5,7-dimethyladamantane-1,3-dicarboxylic acid

5,7-dimethyladamantane-1,3-dicarboxylic acid (PubChem CID 2842771) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 5,7-dimethyladamantane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5,7-dimethyladamantane-1,3-dicarboxylic acid
PubChem CID2842771
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name5,7-dimethyladamantane-1,3-dicarboxylic acid
SMILESCC12CC3(C)CC(C(=O)O)(C1)CC(C(=O)O)(C2)C3
InChIInChI=1S/C14H20O4/c1-11-3-12(2)6-13(4-11,9(15)16)8-14(5-11,7-12)10(17)18/h3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKGFHKUZOSKDAKW-UHFFFAOYSA-N
XLogP2.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyladamantane-1,3-dicarboxylic acid?
The IUPAC name of 5,7-dimethyladamantane-1,3-dicarboxylic acid (CID 2842771) is 5,7-dimethyladamantane-1,3-dicarboxylic acid.
What is the SMILES notation for 5,7-dimethyladamantane-1,3-dicarboxylic acid?
The canonical SMILES for 5,7-dimethyladamantane-1,3-dicarboxylic acid is CC12CC3(C)CC(C(=O)O)(C1)CC(C(=O)O)(C2)C3.
What is the InChIKey of 5,7-dimethyladamantane-1,3-dicarboxylic acid?
The InChIKey is KGFHKUZOSKDAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-11-3-12(2)6-13(4-11,9(15)16)8-14(5-11,7-12)10(17)18/h3-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 5,7-dimethyladamantane-1,3-dicarboxylic acid?
5,7-dimethyladamantane-1,3-dicarboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyladamantane-1,3-dicarboxylic acid is sourced from PubChem (CID 2842771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).