2,3-dimethyladamantane-1,2-dicarboxylic acid

C14H20O4 — CID 22670640

IUPAC2,3-dimethyladamantane-1,2-dicarboxylic acid
SMILESCC12CC3CC(C1)CC(C(=O)O)(C3)C2(C)C(=O)O
InChIInChI=1S/C14H20O4/c1-12-4-8-3-9(5-12)7-14(6-8,11(17)18)13(12,2)10(15)16/h8-9H,3-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDRTVYWRMOVAYEI-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.38
Rot. Bonds2

About 2,3-dimethyladamantane-1,2-dicarboxylic acid

2,3-dimethyladamantane-1,2-dicarboxylic acid (PubChem CID 22670640) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2,3-dimethyladamantane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name2,3-dimethyladamantane-1,2-dicarboxylic acid
PubChem CID22670640
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2,3-dimethyladamantane-1,2-dicarboxylic acid
SMILESCC12CC3CC(C1)CC(C(=O)O)(C3)C2(C)C(=O)O
InChIInChI=1S/C14H20O4/c1-12-4-8-3-9(5-12)7-14(6-8,11(17)18)13(12,2)10(15)16/h8-9H,3-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDRTVYWRMOVAYEI-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyladamantane-1,2-dicarboxylic acid?
The IUPAC name of 2,3-dimethyladamantane-1,2-dicarboxylic acid (CID 22670640) is 2,3-dimethyladamantane-1,2-dicarboxylic acid.
What is the SMILES notation for 2,3-dimethyladamantane-1,2-dicarboxylic acid?
The canonical SMILES for 2,3-dimethyladamantane-1,2-dicarboxylic acid is CC12CC3CC(C1)CC(C(=O)O)(C3)C2(C)C(=O)O.
What is the InChIKey of 2,3-dimethyladamantane-1,2-dicarboxylic acid?
The InChIKey is DRTVYWRMOVAYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-12-4-8-3-9(5-12)7-14(6-8,11(17)18)13(12,2)10(15)16/h8-9H,3-7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2,3-dimethyladamantane-1,2-dicarboxylic acid?
2,3-dimethyladamantane-1,2-dicarboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyladamantane-1,2-dicarboxylic acid is sourced from PubChem (CID 22670640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).