3,4,7-trimethyladamantane-1-carboxylic acid

C14H22O2 — CID 3141085

IUPAC3,4,7-trimethyladamantane-1-carboxylic acid
SMILESCC1C2CC3(C)CC(C(=O)O)(C2)CC1(C)C3
InChIInChI=1S/C14H22O2/c1-9-10-4-12(2)6-13(9,3)8-14(5-10,7-12)11(15)16/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyZUYBKDVCQBHUGI-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.31
Rot. Bonds1

About 3,4,7-trimethyladamantane-1-carboxylic acid

3,4,7-trimethyladamantane-1-carboxylic acid (PubChem CID 3141085) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 3,4,7-trimethyladamantane-1-carboxylic acid.

Molecular Properties

Compound Name3,4,7-trimethyladamantane-1-carboxylic acid
PubChem CID3141085
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name3,4,7-trimethyladamantane-1-carboxylic acid
SMILESCC1C2CC3(C)CC(C(=O)O)(C2)CC1(C)C3
InChIInChI=1S/C14H22O2/c1-9-10-4-12(2)6-13(9,3)8-14(5-10,7-12)11(15)16/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyZUYBKDVCQBHUGI-UHFFFAOYSA-N
XLogP3.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-Adamantanecarboxylic acid
CID 13235
1-Adamantaneacetic acid
CID 123221
Maytenonic acid
CID 169521
19-Trachylobanoic acid
CID 14262763
3-Fluoroadamantane-1-carboxylic acid
CID 13431
1,3-Adamantanedicarboxylic acid
CID 64339
2-(Adamantan-2-yl)acetic acid
CID 870990
2-Adamantanecarboxylic acid
CID 303802
4-Tert-butylcyclohexane-1-carboxylic acid
CID 136759
3-Ethyladamantane-1-carboxylic acid
CID 2736354
3,5,7-Trimethyladamantane-1-carboxylic acid
CID 2802268
Tricyclo(3.3.1.13,7)dec-1,3-diyldi(acetic acid)
CID 86624

Frequently Asked Questions

What is the IUPAC name of 3,4,7-trimethyladamantane-1-carboxylic acid?
The IUPAC name of 3,4,7-trimethyladamantane-1-carboxylic acid (CID 3141085) is 3,4,7-trimethyladamantane-1-carboxylic acid.
What is the SMILES notation for 3,4,7-trimethyladamantane-1-carboxylic acid?
The canonical SMILES for 3,4,7-trimethyladamantane-1-carboxylic acid is CC1C2CC3(C)CC(C(=O)O)(C2)CC1(C)C3.
What is the InChIKey of 3,4,7-trimethyladamantane-1-carboxylic acid?
The InChIKey is ZUYBKDVCQBHUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-9-10-4-12(2)6-13(9,3)8-14(5-10,7-12)11(15)16/h9-10H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 3,4,7-trimethyladamantane-1-carboxylic acid?
3,4,7-trimethyladamantane-1-carboxylic acid has a molecular weight of 222.33 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,7-trimethyladamantane-1-carboxylic acid is sourced from PubChem (CID 3141085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).