5-(hydroxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid

C12H20O5 — CID 129120880

IUPAC5-(hydroxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid
SMILESCC1(CO)CC(C)(C(=O)O)CC(C)(C(=O)O)C1
InChIInChI=1S/C12H20O5/c1-10(7-13)4-11(2,8(14)15)6-12(3,5-10)9(16)17/h13H,4-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyJZVUIFBYSPSYKS-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.35
Rot. Bonds3

About 5-(hydroxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid

5-(hydroxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid (PubChem CID 129120880) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 5-(hydroxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(hydroxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid
PubChem CID129120880
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name5-(hydroxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid
SMILESCC1(CO)CC(C)(C(=O)O)CC(C)(C(=O)O)C1
InChIInChI=1S/C12H20O5/c1-10(7-13)4-11(2,8(14)15)6-12(3,5-10)9(16)17/h13H,4-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyJZVUIFBYSPSYKS-UHFFFAOYSA-N
XLogP1.35
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid?
The IUPAC name of 5-(hydroxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid (CID 129120880) is 5-(hydroxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(hydroxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid?
The canonical SMILES for 5-(hydroxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid is CC1(CO)CC(C)(C(=O)O)CC(C)(C(=O)O)C1.
What is the InChIKey of 5-(hydroxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid?
The InChIKey is JZVUIFBYSPSYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-10(7-13)4-11(2,8(14)15)6-12(3,5-10)9(16)17/h13H,4-7H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 5-(hydroxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid?
5-(hydroxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 1.35, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid is sourced from PubChem (CID 129120880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).