4,5,8-trimethyladamantane-1,2-dicarboxylic acid

C15H22O4 — CID 54093451

IUPAC4,5,8-trimethyladamantane-1,2-dicarboxylic acid
SMILESCC1C2CC3CC1(C)CC(C(=O)O)(C3C)C2C(=O)O
InChIInChI=1S/C15H22O4/c1-7-9-4-10-8(2)14(3,5-9)6-15(7,13(18)19)11(10)12(16)17/h7-11H,4-6H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyMVLUHULOGZLJJC-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.48
Rot. Bonds2

About 4,5,8-trimethyladamantane-1,2-dicarboxylic acid

4,5,8-trimethyladamantane-1,2-dicarboxylic acid (PubChem CID 54093451) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 4,5,8-trimethyladamantane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4,5,8-trimethyladamantane-1,2-dicarboxylic acid
PubChem CID54093451
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name4,5,8-trimethyladamantane-1,2-dicarboxylic acid
SMILESCC1C2CC3CC1(C)CC(C(=O)O)(C3C)C2C(=O)O
InChIInChI=1S/C15H22O4/c1-7-9-4-10-8(2)14(3,5-9)6-15(7,13(18)19)11(10)12(16)17/h7-11H,4-6H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyMVLUHULOGZLJJC-UHFFFAOYSA-N
XLogP2.48
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5,6,7-trimethyltricyclo[4.1.1.02,4]octane-2-carboxylic acid
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cis-(1R,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid
CID 55301010
trans-(1S,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid
CID 70465845
2-(azetidin-3-yl)cyclopropane-1-carboxylic acid
CID 55279783
1,2-dimethylcyclobutane-1,3-dicarboxylic acid
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1,2-dimethylcyclobutane-1,2,3,4-tetracarboxylic acid
CID 161314023
bicyclo[3.2.1]octane-1,2,4,7-tetracarboxylic acid
CID 90218810
(1R)-1,2-dimethylcyclopropane-1-carboxylic acid
CID 69400955
(1S,2S,3S,4R)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 7096076
(1R,3S,5R,6S,8R,11R)-3,11-dimethyltricyclo[6.3.0.01,5]undecane-3,6-dicarboxylic acid
CID 156580473
(1R,2S,3S)-1-chloro-3-methylcyclopropane-1,2-dicarboxylic acid
CID 131185774
(1R,2S,3S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 98532182

Frequently Asked Questions

What is the IUPAC name of 4,5,8-trimethyladamantane-1,2-dicarboxylic acid?
The IUPAC name of 4,5,8-trimethyladamantane-1,2-dicarboxylic acid (CID 54093451) is 4,5,8-trimethyladamantane-1,2-dicarboxylic acid.
What is the SMILES notation for 4,5,8-trimethyladamantane-1,2-dicarboxylic acid?
The canonical SMILES for 4,5,8-trimethyladamantane-1,2-dicarboxylic acid is CC1C2CC3CC1(C)CC(C(=O)O)(C3C)C2C(=O)O.
What is the InChIKey of 4,5,8-trimethyladamantane-1,2-dicarboxylic acid?
The InChIKey is MVLUHULOGZLJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-7-9-4-10-8(2)14(3,5-9)6-15(7,13(18)19)11(10)12(16)17/h7-11H,4-6H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 4,5,8-trimethyladamantane-1,2-dicarboxylic acid?
4,5,8-trimethyladamantane-1,2-dicarboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,8-trimethyladamantane-1,2-dicarboxylic acid is sourced from PubChem (CID 54093451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).