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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Related Compounds

(2s,4As,13as)-2,3,3-trimethoxyoctahydro-2h-pyrano[2,3-c]oxacycloundecine-5,11(3h,6h)-dione
CID 129758403
(2s,4As,18as)-2,3,3-trimethoxyhexadecahydro-pyrano[2,3-c]oxacyclohexadecine-5,16-dione
CID 129758447
dipropan-2-yl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 134937951
(3S, 4S, 6R) tetrahydro-3-hexyl-4-[(tetrahydro-2H-pyran-2-yl)oxy]-6-undecyl-2H-pyran-2-one
CID 11015653
Ethyl 2-acetyl-9-tetrahydropyranyloxy-nonanoate
CID 20481701
2-Hexyl-3-oxo-5-[(tetrahydro-2H-pyran-2-yl)oxy]-hexadecanoic Acid Methyl Ester(Mixture of Diastereomers)
CID 21763935
3-Hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one
CID 22463410
12-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,15-dihydroxy-2-(1-hydroxyoctyl)-3,13-dioxodocosanoic acid
CID 53827602
3-(7-Methylnonan-4-yl)-6-(oxan-2-yloxymethyl)oxane-2,4-dione
CID 57241049
[(3S,4R,5S)-4,5,6-triacetyloxy-2-(3-methyl-2-oxobutyl)oxan-3-yl] acetate
CID 57954481
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 58166234
[(2S,3R,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate
CID 58166290

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).