3,5,7-trimethyladamantane-1-carboxylic acid

C14H22O2 — CID 2802268

IUPAC3,5,7-trimethyladamantane-1-carboxylic acid
SMILESCC12CC3(C)CC(C)(C1)CC(C(=O)O)(C2)C3
InChIInChI=1S/C14H22O2/c1-11-4-12(2)6-13(3,5-11)9-14(7-11,8-12)10(15)16/h4-9H2,1-3H3,(H,15,16)
InChIKeyDHIIUPVOLLOORM-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.46
Rot. Bonds1

About 3,5,7-trimethyladamantane-1-carboxylic acid

3,5,7-trimethyladamantane-1-carboxylic acid (PubChem CID 2802268) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 3,5,7-trimethyladamantane-1-carboxylic acid.

Molecular Properties

Compound Name3,5,7-trimethyladamantane-1-carboxylic acid
PubChem CID2802268
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name3,5,7-trimethyladamantane-1-carboxylic acid
SMILESCC12CC3(C)CC(C)(C1)CC(C(=O)O)(C2)C3
InChIInChI=1S/C14H22O2/c1-11-4-12(2)6-13(3,5-11)9-14(7-11,8-12)10(15)16/h4-9H2,1-3H3,(H,15,16)
InChIKeyDHIIUPVOLLOORM-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5,7-trimethyladamantane-1-carboxylic acid?
The IUPAC name of 3,5,7-trimethyladamantane-1-carboxylic acid (CID 2802268) is 3,5,7-trimethyladamantane-1-carboxylic acid.
What is the SMILES notation for 3,5,7-trimethyladamantane-1-carboxylic acid?
The canonical SMILES for 3,5,7-trimethyladamantane-1-carboxylic acid is CC12CC3(C)CC(C)(C1)CC(C(=O)O)(C2)C3.
What is the InChIKey of 3,5,7-trimethyladamantane-1-carboxylic acid?
The InChIKey is DHIIUPVOLLOORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-11-4-12(2)6-13(3,5-11)9-14(7-11,8-12)10(15)16/h4-9H2,1-3H3,(H,15,16).
What are the key properties of 3,5,7-trimethyladamantane-1-carboxylic acid?
3,5,7-trimethyladamantane-1-carboxylic acid has a molecular weight of 222.33 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-trimethyladamantane-1-carboxylic acid is sourced from PubChem (CID 2802268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).