2,2,4,6,6-pentamethyl-4-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxymethyl]heptane-3,5-dione

C19H32O6 — CID 122544028

IUPAC2,2,4,6,6-pentamethyl-4-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxymethyl]heptane-3,5-dione
SMILESCC1(COCC(C)(C(=O)C(C)(C)C)C(=O)C(C)(C)C)COC(=O)OC1
InChIInChI=1S/C19H32O6/c1-16(2,3)13(20)19(8,14(21)17(4,5)6)12-23-9-18(7)10-24-15(22)25-11-18/h9-12H2,1-8H3
InChIKeyWLSPPNRYTSFFHJ-UHFFFAOYSA-N
MW356.46 g/mol
LogP3.41
Rot. Bonds6

About 2,2,4,6,6-pentamethyl-4-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxymethyl]heptane-3,5-dione

2,2,4,6,6-pentamethyl-4-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxymethyl]heptane-3,5-dione (PubChem CID 122544028) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is 2,2,4,6,6-pentamethyl-4-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxymethyl]heptane-3,5-dione.

Molecular Properties

Compound Name2,2,4,6,6-pentamethyl-4-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxymethyl]heptane-3,5-dione
PubChem CID122544028
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Name2,2,4,6,6-pentamethyl-4-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxymethyl]heptane-3,5-dione
SMILESCC1(COCC(C)(C(=O)C(C)(C)C)C(=O)C(C)(C)C)COC(=O)OC1
InChIInChI=1S/C19H32O6/c1-16(2,3)13(20)19(8,14(21)17(4,5)6)12-23-9-18(7)10-24-15(22)25-11-18/h9-12H2,1-8H3
InChIKeyWLSPPNRYTSFFHJ-UHFFFAOYSA-N
XLogP3.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(ethoxymethyl)-5-methyl-1,3-dioxan-2-one
CID 14071555
(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoate
CID 59779917
(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonochloridate
CID 58498495
5-(butan-2-yloxymethyl)-5-methyl-1,3-dioxan-2-one
CID 166060650
(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-phenylpropanoate
CID 58498505
1,3-bis(5-methyl-2-oxo-1,3-dioxan-5-yl)propane-1,3-dione
CID 54321585
2-(2-methoxyethoxy)ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 59608821
2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 118944076
(4-methyl-2-oxo-1,3-dioxolan-4-yl)methyl 2-iodo-2-methylbutanoate
CID 129121892
2-aminoethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 89434638
2-(2-ethoxyethoxy)ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 175304446
(4-tert-butylphenyl)methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 167311069

Frequently Asked Questions

What is the IUPAC name of 2,2,4,6,6-pentamethyl-4-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxymethyl]heptane-3,5-dione?
The IUPAC name of 2,2,4,6,6-pentamethyl-4-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxymethyl]heptane-3,5-dione (CID 122544028) is 2,2,4,6,6-pentamethyl-4-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxymethyl]heptane-3,5-dione.
What is the SMILES notation for 2,2,4,6,6-pentamethyl-4-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxymethyl]heptane-3,5-dione?
The canonical SMILES for 2,2,4,6,6-pentamethyl-4-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxymethyl]heptane-3,5-dione is CC1(COCC(C)(C(=O)C(C)(C)C)C(=O)C(C)(C)C)COC(=O)OC1.
What is the InChIKey of 2,2,4,6,6-pentamethyl-4-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxymethyl]heptane-3,5-dione?
The InChIKey is WLSPPNRYTSFFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O6/c1-16(2,3)13(20)19(8,14(21)17(4,5)6)12-23-9-18(7)10-24-15(22)25-11-18/h9-12H2,1-8H3.
What are the key properties of 2,2,4,6,6-pentamethyl-4-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxymethyl]heptane-3,5-dione?
2,2,4,6,6-pentamethyl-4-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxymethyl]heptane-3,5-dione has a molecular weight of 356.46 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,6,6-pentamethyl-4-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxymethyl]heptane-3,5-dione is sourced from PubChem (CID 122544028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).