2,2,6,6-tetramethylcyclohex-4-ene-1,3-dicarboxylic acid

C12H18O4 — CID 172739987

IUPAC2,2,6,6-tetramethylcyclohex-4-ene-1,3-dicarboxylic acid
SMILESCC1(C)C=CC(C(=O)O)C(C)(C)C1C(=O)O
InChIInChI=1S/C12H18O4/c1-11(2)6-5-7(9(13)14)12(3,4)8(11)10(15)16/h5-8H,1-4H3,(H,13,14)(H,15,16)
InChIKeyIYUQOMFBRYXJSQ-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.01
Rot. Bonds2

About 2,2,6,6-tetramethylcyclohex-4-ene-1,3-dicarboxylic acid

2,2,6,6-tetramethylcyclohex-4-ene-1,3-dicarboxylic acid (PubChem CID 172739987) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2,2,6,6-tetramethylcyclohex-4-ene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2,2,6,6-tetramethylcyclohex-4-ene-1,3-dicarboxylic acid
PubChem CID172739987
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2,2,6,6-tetramethylcyclohex-4-ene-1,3-dicarboxylic acid
SMILESCC1(C)C=CC(C(=O)O)C(C)(C)C1C(=O)O
InChIInChI=1S/C12H18O4/c1-11(2)6-5-7(9(13)14)12(3,4)8(11)10(15)16/h5-8H,1-4H3,(H,13,14)(H,15,16)
InChIKeyIYUQOMFBRYXJSQ-UHFFFAOYSA-N
XLogP2.01
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,6,6-tetramethylcyclohex-4-ene-1,3-dicarboxylic acid?
The IUPAC name of 2,2,6,6-tetramethylcyclohex-4-ene-1,3-dicarboxylic acid (CID 172739987) is 2,2,6,6-tetramethylcyclohex-4-ene-1,3-dicarboxylic acid.
What is the SMILES notation for 2,2,6,6-tetramethylcyclohex-4-ene-1,3-dicarboxylic acid?
The canonical SMILES for 2,2,6,6-tetramethylcyclohex-4-ene-1,3-dicarboxylic acid is CC1(C)C=CC(C(=O)O)C(C)(C)C1C(=O)O.
What is the InChIKey of 2,2,6,6-tetramethylcyclohex-4-ene-1,3-dicarboxylic acid?
The InChIKey is IYUQOMFBRYXJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-11(2)6-5-7(9(13)14)12(3,4)8(11)10(15)16/h5-8H,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 2,2,6,6-tetramethylcyclohex-4-ene-1,3-dicarboxylic acid?
2,2,6,6-tetramethylcyclohex-4-ene-1,3-dicarboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetramethylcyclohex-4-ene-1,3-dicarboxylic acid is sourced from PubChem (CID 172739987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).