5-(2-hydroxyethynyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid

C13H18O5 — CID 70907097

IUPAC5-(2-hydroxyethynyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid
SMILESCC1(C#CO)CC(C)(C(=O)O)CC(C)(C(=O)O)C1
InChIInChI=1S/C13H18O5/c1-11(4-5-14)6-12(2,9(15)16)8-13(3,7-11)10(17)18/h14H,6-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyVLFJLAZFQSHTTO-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.69
Rot. Bonds2

About 5-(2-hydroxyethynyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid

5-(2-hydroxyethynyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid (PubChem CID 70907097) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 5-(2-hydroxyethynyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(2-hydroxyethynyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid
PubChem CID70907097
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name5-(2-hydroxyethynyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid
SMILESCC1(C#CO)CC(C)(C(=O)O)CC(C)(C(=O)O)C1
InChIInChI=1S/C13H18O5/c1-11(4-5-14)6-12(2,9(15)16)8-13(3,7-11)10(17)18/h14H,6-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyVLFJLAZFQSHTTO-UHFFFAOYSA-N
XLogP1.69
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(2-hydroxyethynyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic 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

Cyclohexanediacetic acid
CID 78061
1,3,5-Trimethylcyclohexane-1,3,5-tricarboxylic acid
CID 688137
Nsc3001
CID 220370
4-Methyl-1,1-cyclohexanediacetic acid
CID 458125
1-Methylcyclohexane-1,3-dicarboxylic acid
CID 21559085
2-[(3R)-1-(carboxymethyl)-3-methylcyclohexyl]acetic acid
CID 3246014
(-)-cis-2-Methyl-2-carboxycyclohexyl acetic acid
CID 12860580
2,4-Dimethyl-2,4-dipropylpentanedioic acid
CID 19091009
1,3,5-tripropylcyclohexane-1,3,5-tricarboxylic Acid
CID 3911229
2-Propyl-2-(2'-carboxyethyl)pentanoic Acid
CID 20485290
2-Methyl-2-propylpentanedioic acid
CID 21623133
7-Methyldecane-1,7,9-tricarboxylic acid
CID 21799508

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyethynyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid?
The IUPAC name of 5-(2-hydroxyethynyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid (CID 70907097) is 5-(2-hydroxyethynyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(2-hydroxyethynyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid?
The canonical SMILES for 5-(2-hydroxyethynyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid is CC1(C#CO)CC(C)(C(=O)O)CC(C)(C(=O)O)C1.
What is the InChIKey of 5-(2-hydroxyethynyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid?
The InChIKey is VLFJLAZFQSHTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-11(4-5-14)6-12(2,9(15)16)8-13(3,7-11)10(17)18/h14H,6-8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 5-(2-hydroxyethynyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid?
5-(2-hydroxyethynyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid has a molecular weight of 254.28 g/mol, XLogP of 1.69, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethynyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid is sourced from PubChem (CID 70907097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).