3-methyl-6-nonyl-6-(oxan-2-yloxymethyl)oxane-2,4-dione

C21H36O5 — CID 57018391

IUPAC3-methyl-6-nonyl-6-(oxan-2-yloxymethyl)oxane-2,4-dione
SMILESCCCCCCCCCC1(COC2CCCCO2)CC(=O)C(C)C(=O)O1
InChIInChI=1S/C21H36O5/c1-3-4-5-6-7-8-10-13-21(15-18(22)17(2)20(23)26-21)16-25-19-12-9-11-14-24-19/h17,19H,3-16H2,1-2H3
InChIKeyTTYBVVTXBFJSTC-UHFFFAOYSA-N
MW368.51 g/mol
LogP4.56
Rot. Bonds11

About 3-methyl-6-nonyl-6-(oxan-2-yloxymethyl)oxane-2,4-dione

3-methyl-6-nonyl-6-(oxan-2-yloxymethyl)oxane-2,4-dione (PubChem CID 57018391) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is 3-methyl-6-nonyl-6-(oxan-2-yloxymethyl)oxane-2,4-dione.

Molecular Properties

Compound Name3-methyl-6-nonyl-6-(oxan-2-yloxymethyl)oxane-2,4-dione
PubChem CID57018391
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name3-methyl-6-nonyl-6-(oxan-2-yloxymethyl)oxane-2,4-dione
SMILESCCCCCCCCCC1(COC2CCCCO2)CC(=O)C(C)C(=O)O1
InChIInChI=1S/C21H36O5/c1-3-4-5-6-7-8-10-13-21(15-18(22)17(2)20(23)26-21)16-25-19-12-9-11-14-24-19/h17,19H,3-16H2,1-2H3
InChIKeyTTYBVVTXBFJSTC-UHFFFAOYSA-N
XLogP4.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-nonyl-6-(oxan-2-yloxymethyl)oxane-2,4-dione?
The IUPAC name of 3-methyl-6-nonyl-6-(oxan-2-yloxymethyl)oxane-2,4-dione (CID 57018391) is 3-methyl-6-nonyl-6-(oxan-2-yloxymethyl)oxane-2,4-dione.
What is the SMILES notation for 3-methyl-6-nonyl-6-(oxan-2-yloxymethyl)oxane-2,4-dione?
The canonical SMILES for 3-methyl-6-nonyl-6-(oxan-2-yloxymethyl)oxane-2,4-dione is CCCCCCCCCC1(COC2CCCCO2)CC(=O)C(C)C(=O)O1.
What is the InChIKey of 3-methyl-6-nonyl-6-(oxan-2-yloxymethyl)oxane-2,4-dione?
The InChIKey is TTYBVVTXBFJSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O5/c1-3-4-5-6-7-8-10-13-21(15-18(22)17(2)20(23)26-21)16-25-19-12-9-11-14-24-19/h17,19H,3-16H2,1-2H3.
What are the key properties of 3-methyl-6-nonyl-6-(oxan-2-yloxymethyl)oxane-2,4-dione?
3-methyl-6-nonyl-6-(oxan-2-yloxymethyl)oxane-2,4-dione has a molecular weight of 368.51 g/mol, XLogP of 4.56, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-nonyl-6-(oxan-2-yloxymethyl)oxane-2,4-dione is sourced from PubChem (CID 57018391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).