3,4,6-trimethoxy-3,4,6-trimethylcyclohexene-1-carboxylic acid

C13H22O5 — CID 155675226

IUPAC3,4,6-trimethoxy-3,4,6-trimethylcyclohexene-1-carboxylic acid
SMILESCOC1(C)CC(C)(OC)C(C)(OC)C=C1C(=O)O
InChIInChI=1S/C13H22O5/c1-11(16-4)8-13(3,18-6)12(2,17-5)7-9(11)10(14)15/h7H,8H2,1-6H3,(H,14,15)
InChIKeySZYBQWQFOXPXED-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.62
Rot. Bonds4

About 3,4,6-trimethoxy-3,4,6-trimethylcyclohexene-1-carboxylic acid

3,4,6-trimethoxy-3,4,6-trimethylcyclohexene-1-carboxylic acid (PubChem CID 155675226) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 3,4,6-trimethoxy-3,4,6-trimethylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name3,4,6-trimethoxy-3,4,6-trimethylcyclohexene-1-carboxylic acid
PubChem CID155675226
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name3,4,6-trimethoxy-3,4,6-trimethylcyclohexene-1-carboxylic acid
SMILESCOC1(C)CC(C)(OC)C(C)(OC)C=C1C(=O)O
InChIInChI=1S/C13H22O5/c1-11(16-4)8-13(3,18-6)12(2,17-5)7-9(11)10(14)15/h7H,8H2,1-6H3,(H,14,15)
InChIKeySZYBQWQFOXPXED-UHFFFAOYSA-N
XLogP1.62
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4,6-trimethoxy-3,4,6-trimethylcyclohexene-1-carboxylic acid?
The IUPAC name of 3,4,6-trimethoxy-3,4,6-trimethylcyclohexene-1-carboxylic acid (CID 155675226) is 3,4,6-trimethoxy-3,4,6-trimethylcyclohexene-1-carboxylic acid.
What is the SMILES notation for 3,4,6-trimethoxy-3,4,6-trimethylcyclohexene-1-carboxylic acid?
The canonical SMILES for 3,4,6-trimethoxy-3,4,6-trimethylcyclohexene-1-carboxylic acid is COC1(C)CC(C)(OC)C(C)(OC)C=C1C(=O)O.
What is the InChIKey of 3,4,6-trimethoxy-3,4,6-trimethylcyclohexene-1-carboxylic acid?
The InChIKey is SZYBQWQFOXPXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-11(16-4)8-13(3,18-6)12(2,17-5)7-9(11)10(14)15/h7H,8H2,1-6H3,(H,14,15).
What are the key properties of 3,4,6-trimethoxy-3,4,6-trimethylcyclohexene-1-carboxylic acid?
3,4,6-trimethoxy-3,4,6-trimethylcyclohexene-1-carboxylic acid has a molecular weight of 258.31 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trimethoxy-3,4,6-trimethylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 155675226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).