1,3,5-trimethylcyclohexane-1,3,5-tricarboxylic acid

C12H18O6 — CID 688137

IUPAC1,3,5-trimethylcyclohexane-1,3,5-tricarboxylic acid
SMILESCC1(C(=O)O)CC(C)(C(=O)O)CC(C)(C(=O)O)C1
InChIInChI=1S/C12H18O6/c1-10(7(13)14)4-11(2,8(15)16)6-12(3,5-10)9(17)18/h4-6H2,1-3H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyAZWHPGZNOIYGFB-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.44
Rot. Bonds3

About 1,3,5-trimethylcyclohexane-1,3,5-tricarboxylic acid

1,3,5-trimethylcyclohexane-1,3,5-tricarboxylic acid (PubChem CID 688137) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 1,3,5-trimethylcyclohexane-1,3,5-tricarboxylic acid.

Molecular Properties

Compound Name1,3,5-trimethylcyclohexane-1,3,5-tricarboxylic acid
PubChem CID688137
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name1,3,5-trimethylcyclohexane-1,3,5-tricarboxylic acid
SMILESCC1(C(=O)O)CC(C)(C(=O)O)CC(C)(C(=O)O)C1
InChIInChI=1S/C12H18O6/c1-10(7(13)14)4-11(2,8(15)16)6-12(3,5-10)9(17)18/h4-6H2,1-3H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyAZWHPGZNOIYGFB-UHFFFAOYSA-N
XLogP1.44
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-Oxocyclohexane-1,1,3,3-tetrapropionic acid
CID 78784
1-Methylcyclohexanecarboxylic acid
CID 70744
Cyclohexanediacetic acid
CID 78061
1,3-Cyclohexanedicarboxylic acid
CID 107205
Cyclohexaneacetic acid, 3,3,5-trimethyl-
CID 102954
Nsc3001
CID 220370
3-(Methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 317553
4-Methyl-1,1-cyclohexanediacetic acid
CID 458125
5,7-Dimethyladamantane-1,3-dicarboxylic acid
CID 2842771
(1alpha,3alpha,5alpha)-1,3,5-Cyclohexanetricarboxylic Acid
CID 349732
1-Ethylcyclohexane-1-carboxylic acid
CID 549719
1,1-Cycloheptanediacetic acid
CID 3537895

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethylcyclohexane-1,3,5-tricarboxylic acid?
The IUPAC name of 1,3,5-trimethylcyclohexane-1,3,5-tricarboxylic acid (CID 688137) is 1,3,5-trimethylcyclohexane-1,3,5-tricarboxylic acid.
What is the SMILES notation for 1,3,5-trimethylcyclohexane-1,3,5-tricarboxylic acid?
The canonical SMILES for 1,3,5-trimethylcyclohexane-1,3,5-tricarboxylic acid is CC1(C(=O)O)CC(C)(C(=O)O)CC(C)(C(=O)O)C1.
What is the InChIKey of 1,3,5-trimethylcyclohexane-1,3,5-tricarboxylic acid?
The InChIKey is AZWHPGZNOIYGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-10(7(13)14)4-11(2,8(15)16)6-12(3,5-10)9(17)18/h4-6H2,1-3H3,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 1,3,5-trimethylcyclohexane-1,3,5-tricarboxylic acid?
1,3,5-trimethylcyclohexane-1,3,5-tricarboxylic acid has a molecular weight of 258.27 g/mol, XLogP of 1.44, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethylcyclohexane-1,3,5-tricarboxylic acid is sourced from PubChem (CID 688137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).