4,4,6,6-tetramethyl-1,2,3,5-tetrahydropentalene-2-carboxylic acid

C13H20O2 — CID 59043199

IUPAC4,4,6,6-tetramethyl-1,2,3,5-tetrahydropentalene-2-carboxylic acid
SMILESCC1(C)CC(C)(C)C2=C1CC(C(=O)O)C2
InChIInChI=1S/C13H20O2/c1-12(2)7-13(3,4)10-6-8(11(14)15)5-9(10)12/h8H,5-7H2,1-4H3,(H,14,15)
InChIKeyDDEUEFYWORXQAJ-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.23
Rot. Bonds1

About 4,4,6,6-tetramethyl-1,2,3,5-tetrahydropentalene-2-carboxylic acid

4,4,6,6-tetramethyl-1,2,3,5-tetrahydropentalene-2-carboxylic acid (PubChem CID 59043199) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 4,4,6,6-tetramethyl-1,2,3,5-tetrahydropentalene-2-carboxylic acid.

Molecular Properties

Compound Name4,4,6,6-tetramethyl-1,2,3,5-tetrahydropentalene-2-carboxylic acid
PubChem CID59043199
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name4,4,6,6-tetramethyl-1,2,3,5-tetrahydropentalene-2-carboxylic acid
SMILESCC1(C)CC(C)(C)C2=C1CC(C(=O)O)C2
InChIInChI=1S/C13H20O2/c1-12(2)7-13(3,4)10-6-8(11(14)15)5-9(10)12/h8H,5-7H2,1-4H3,(H,14,15)
InChIKeyDDEUEFYWORXQAJ-UHFFFAOYSA-N
XLogP3.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4,4,6,6-tetramethyl-1,2,3,5-tetrahydropentalene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,6,6-Trimethyl-cyclohex-1-enyl)-butyric acid
CID 606866
1-Methyl-4-(propan-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 68111029
3-[(5R,7aS)-4-butyl-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid
CID 162412095
3-[(5S,7aR)-4-butyl-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid
CID 164618712
3-[(5R,7aS)-7a-methyl-4-propyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid
CID 164622803
1-Cyclohexene-1-propanoic acid, 2,6,6-trimethyl-
CID 602302
3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nonanoic acid
CID 9549212
5,6-Diethyl-2-(fluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 118233702
1-Cyclopentene-1-acetic acid, 2,3,3-trimethyl-
CID 12302351
2-Butyl-3-pentylcycloprop-2-ene-1-carboxylic acid
CID 11009204
4-[(1R,6S)-6-hydroxy-2,2-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-1-yl]butanoic acid
CID 14736677
[1-Hydroxy-2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]oxidanium
CID 134864887

Frequently Asked Questions

What is the IUPAC name of 4,4,6,6-tetramethyl-1,2,3,5-tetrahydropentalene-2-carboxylic acid?
The IUPAC name of 4,4,6,6-tetramethyl-1,2,3,5-tetrahydropentalene-2-carboxylic acid (CID 59043199) is 4,4,6,6-tetramethyl-1,2,3,5-tetrahydropentalene-2-carboxylic acid.
What is the SMILES notation for 4,4,6,6-tetramethyl-1,2,3,5-tetrahydropentalene-2-carboxylic acid?
The canonical SMILES for 4,4,6,6-tetramethyl-1,2,3,5-tetrahydropentalene-2-carboxylic acid is CC1(C)CC(C)(C)C2=C1CC(C(=O)O)C2.
What is the InChIKey of 4,4,6,6-tetramethyl-1,2,3,5-tetrahydropentalene-2-carboxylic acid?
The InChIKey is DDEUEFYWORXQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-12(2)7-13(3,4)10-6-8(11(14)15)5-9(10)12/h8H,5-7H2,1-4H3,(H,14,15).
What are the key properties of 4,4,6,6-tetramethyl-1,2,3,5-tetrahydropentalene-2-carboxylic acid?
4,4,6,6-tetramethyl-1,2,3,5-tetrahydropentalene-2-carboxylic acid has a molecular weight of 208.30 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6,6-tetramethyl-1,2,3,5-tetrahydropentalene-2-carboxylic acid is sourced from PubChem (CID 59043199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).