2-(3,5,7-trimethyl-1-adamantyl)acetic acid

C15H24O2 — CID 4231833

IUPAC2-(3,5,7-trimethyl-1-adamantyl)acetic acid
SMILESCC12CC3(C)CC(C)(C1)CC(CC(=O)O)(C2)C3
InChIInChI=1S/C15H24O2/c1-12-5-13(2)7-14(3,6-12)10-15(8-12,9-13)4-11(16)17/h4-10H2,1-3H3,(H,16,17)
InChIKeyHBLNEFWHHZHWCJ-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.85
Rot. Bonds2

About 2-(3,5,7-trimethyl-1-adamantyl)acetic acid

2-(3,5,7-trimethyl-1-adamantyl)acetic acid (PubChem CID 4231833) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 2-(3,5,7-trimethyl-1-adamantyl)acetic acid.

Molecular Properties

Compound Name2-(3,5,7-trimethyl-1-adamantyl)acetic acid
PubChem CID4231833
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name2-(3,5,7-trimethyl-1-adamantyl)acetic acid
SMILESCC12CC3(C)CC(C)(C1)CC(CC(=O)O)(C2)C3
InChIInChI=1S/C15H24O2/c1-12-5-13(2)7-14(3,6-12)10-15(8-12,9-13)4-11(16)17/h4-10H2,1-3H3,(H,16,17)
InChIKeyHBLNEFWHHZHWCJ-UHFFFAOYSA-N
XLogP3.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-Adamantanecarboxylic acid
CID 13235
1-Adamantaneacetic acid
CID 123221
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
Bicyclo[2.2.2]octane-1,4-dicarboxylic acid
CID 607709
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
Tricyclo(3.3.1.13,7)decane-1-acetic acid, methyl ester
CID 141339
3,5-Dimethyladamantane-1-carboxylic acid
CID 2736224

Frequently Asked Questions

What is the IUPAC name of 2-(3,5,7-trimethyl-1-adamantyl)acetic acid?
The IUPAC name of 2-(3,5,7-trimethyl-1-adamantyl)acetic acid (CID 4231833) is 2-(3,5,7-trimethyl-1-adamantyl)acetic acid.
What is the SMILES notation for 2-(3,5,7-trimethyl-1-adamantyl)acetic acid?
The canonical SMILES for 2-(3,5,7-trimethyl-1-adamantyl)acetic acid is CC12CC3(C)CC(C)(C1)CC(CC(=O)O)(C2)C3.
What is the InChIKey of 2-(3,5,7-trimethyl-1-adamantyl)acetic acid?
The InChIKey is HBLNEFWHHZHWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-12-5-13(2)7-14(3,6-12)10-15(8-12,9-13)4-11(16)17/h4-10H2,1-3H3,(H,16,17).
What are the key properties of 2-(3,5,7-trimethyl-1-adamantyl)acetic acid?
2-(3,5,7-trimethyl-1-adamantyl)acetic acid has a molecular weight of 236.35 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5,7-trimethyl-1-adamantyl)acetic acid is sourced from PubChem (CID 4231833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).