3,5-dimethyladamantane-1-carboxylic acid;3-ethyladamantane-1-carboxylic acid

C26H40O4 — CID 159939925

IUPAC3,5-dimethyladamantane-1-carboxylic acid;3-ethyladamantane-1-carboxylic acid
SMILESCC12CC3CC(C)(C1)CC(C(=O)O)(C3)C2.CCC12CC3CC(C1)CC(C(=O)O)(C3)C2
InChIInChI=1S/2C13H20O2/c1-11-3-9-4-12(2,6-11)8-13(5-9,7-11)10(14)15;1-2-12-4-9-3-10(5-12)7-13(6-9,8-12)11(14)15/h9H,3-8H2,1-2H3,(H,14,15);9-10H,2-8H2,1H3,(H,14,15)
InChIKeyOATBERWAZJTYSY-UHFFFAOYSA-N
MW416.60 g/mol
LogP6.14
Rot. Bonds3

About 3,5-dimethyladamantane-1-carboxylic acid;3-ethyladamantane-1-carboxylic acid

3,5-dimethyladamantane-1-carboxylic acid;3-ethyladamantane-1-carboxylic acid (PubChem CID 159939925) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is 3,5-dimethyladamantane-1-carboxylic acid;3-ethyladamantane-1-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyladamantane-1-carboxylic acid;3-ethyladamantane-1-carboxylic acid
PubChem CID159939925
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name3,5-dimethyladamantane-1-carboxylic acid;3-ethyladamantane-1-carboxylic acid
SMILESCC12CC3CC(C)(C1)CC(C(=O)O)(C3)C2.CCC12CC3CC(C1)CC(C(=O)O)(C3)C2
InChIInChI=1S/2C13H20O2/c1-11-3-9-4-12(2,6-11)8-13(5-9,7-11)10(14)15;1-2-12-4-9-3-10(5-12)7-13(6-9,8-12)11(14)15/h9H,3-8H2,1-2H3,(H,14,15);9-10H,2-8H2,1H3,(H,14,15)
InChIKeyOATBERWAZJTYSY-UHFFFAOYSA-N
XLogP6.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyladamantane-1-carbonyl chloride
CID 15048836
2-(3-ethyl-1-adamantyl)but-2-enoic acid
CID 91007804
(5R,7R)-3-(bromomethyl)adamantane-1-carboxylic acid
CID 6927330
2-(3-ethyl-1-adamantyl)acetic acid
CID 3855143
(1R,3R,5R,7S)-3-bromo-5-methyladamantane-1-carboxylic acid
CID 98043055
(1R,3R,5S,7R)-3-acetamido-5-ethyladamantane-1-carboxylic acid
CID 98083512
(5R,7S)-3-(methylsulfonyloxymethyl)adamantane-1-carboxylic acid
CID 170309771
2-(3,5-dimethyl-1-adamantyl)acetic acid
CID 4067589
(5R,7R)-3-acetyladamantane-1-carboxylic acid
CID 98051477
[(3S,5S)-3,5-dimethyl-1-adamantyl]methanol
CID 98043737
3,7-dimethyltricyclo[3.3.1.03,7]nonane-1-carboxylic acid
CID 18593579
ethyl 3-methyladamantane-1-carboxylate
CID 91035381

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyladamantane-1-carboxylic acid;3-ethyladamantane-1-carboxylic acid?
The IUPAC name of 3,5-dimethyladamantane-1-carboxylic acid;3-ethyladamantane-1-carboxylic acid (CID 159939925) is 3,5-dimethyladamantane-1-carboxylic acid;3-ethyladamantane-1-carboxylic acid.
What is the SMILES notation for 3,5-dimethyladamantane-1-carboxylic acid;3-ethyladamantane-1-carboxylic acid?
The canonical SMILES for 3,5-dimethyladamantane-1-carboxylic acid;3-ethyladamantane-1-carboxylic acid is CC12CC3CC(C)(C1)CC(C(=O)O)(C3)C2.CCC12CC3CC(C1)CC(C(=O)O)(C3)C2.
What is the InChIKey of 3,5-dimethyladamantane-1-carboxylic acid;3-ethyladamantane-1-carboxylic acid?
The InChIKey is OATBERWAZJTYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H20O2/c1-11-3-9-4-12(2,6-11)8-13(5-9,7-11)10(14)15;1-2-12-4-9-3-10(5-12)7-13(6-9,8-12)11(14)15/h9H,3-8H2,1-2H3,(H,14,15);9-10H,2-8H2,1H3,(H,14,15).
What are the key properties of 3,5-dimethyladamantane-1-carboxylic acid;3-ethyladamantane-1-carboxylic acid?
3,5-dimethyladamantane-1-carboxylic acid;3-ethyladamantane-1-carboxylic acid has a molecular weight of 416.60 g/mol, XLogP of 6.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyladamantane-1-carboxylic acid;3-ethyladamantane-1-carboxylic acid is sourced from PubChem (CID 159939925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).