3-methyl-6-(8-oxononyl)-5-[(3-pentyloxiran-2-yl)methyl]-1,4-dioxan-2-one

C22H38O5 — CID 59383204

IUPAC3-methyl-6-(8-oxononyl)-5-[(3-pentyloxiran-2-yl)methyl]-1,4-dioxan-2-one
SMILESCCCCCC1OC1CC1OC(C)C(=O)OC1CCCCCCCC(C)=O
InChIInChI=1S/C22H38O5/c1-4-5-9-13-18-21(26-18)15-20-19(27-22(24)17(3)25-20)14-11-8-6-7-10-12-16(2)23/h17-21H,4-15H2,1-3H3
InChIKeyZMJNMOOXWUPBIG-UHFFFAOYSA-N
MW382.54 g/mol
LogP4.74
Rot. Bonds14

About 3-methyl-6-(8-oxononyl)-5-[(3-pentyloxiran-2-yl)methyl]-1,4-dioxan-2-one

3-methyl-6-(8-oxononyl)-5-[(3-pentyloxiran-2-yl)methyl]-1,4-dioxan-2-one (PubChem CID 59383204) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is 3-methyl-6-(8-oxononyl)-5-[(3-pentyloxiran-2-yl)methyl]-1,4-dioxan-2-one.

Molecular Properties

Compound Name3-methyl-6-(8-oxononyl)-5-[(3-pentyloxiran-2-yl)methyl]-1,4-dioxan-2-one
PubChem CID59383204
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name3-methyl-6-(8-oxononyl)-5-[(3-pentyloxiran-2-yl)methyl]-1,4-dioxan-2-one
SMILESCCCCCC1OC1CC1OC(C)C(=O)OC1CCCCCCCC(C)=O
InChIInChI=1S/C22H38O5/c1-4-5-9-13-18-21(26-18)15-20-19(27-22(24)17(3)25-20)14-11-8-6-7-10-12-16(2)23/h17-21H,4-15H2,1-3H3
InChIKeyZMJNMOOXWUPBIG-UHFFFAOYSA-N
XLogP4.74
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-tetradecanoyl-4-tridecyloxetan-2-one
CID 146344704
methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate;methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate
CID 158480835
9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid
CID 98092610
iron;bis(8-(3-octyloxiran-2-yl)octanoic acid)
CID 153323059
5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid
CID 656738
1-(3-pentyloxiran-2-yl)undecan-3-one
CID 88800789
9-[2-methyl-5-[[2-methyl-2-(3-oxobutyl)-5-pentyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one;9-[2-methyl-5-octyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one
CID 162034755
10,11-dihydroxyheptadecan-2-one;10,17-dihydroxyheptadecan-2-one;11,17-dihydroxyheptadecan-2-one;9-(3-hexyloxiran-2-yl)nonan-2-one;10-hydroxyheptadecan-2-one;11-hydroxyheptadecan-2-one;17-hydroxyheptadecan-2-one;10,11,17-trihydroxyheptadecan-2-one
CID 158349783
methyl 8-(4-methyl-3-octyl-5-oxooxolan-2-yl)octanoate
CID 10883125
octadecakis(hexane);nonan-2-one
CID 173226284
(2S,3S)-2,3-dioctyloxirane
CID 71399050
2-hexyl-3-pentadecyloxirane
CID 21447526

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(8-oxononyl)-5-[(3-pentyloxiran-2-yl)methyl]-1,4-dioxan-2-one?
The IUPAC name of 3-methyl-6-(8-oxononyl)-5-[(3-pentyloxiran-2-yl)methyl]-1,4-dioxan-2-one (CID 59383204) is 3-methyl-6-(8-oxononyl)-5-[(3-pentyloxiran-2-yl)methyl]-1,4-dioxan-2-one.
What is the SMILES notation for 3-methyl-6-(8-oxononyl)-5-[(3-pentyloxiran-2-yl)methyl]-1,4-dioxan-2-one?
The canonical SMILES for 3-methyl-6-(8-oxononyl)-5-[(3-pentyloxiran-2-yl)methyl]-1,4-dioxan-2-one is CCCCCC1OC1CC1OC(C)C(=O)OC1CCCCCCCC(C)=O.
What is the InChIKey of 3-methyl-6-(8-oxononyl)-5-[(3-pentyloxiran-2-yl)methyl]-1,4-dioxan-2-one?
The InChIKey is ZMJNMOOXWUPBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O5/c1-4-5-9-13-18-21(26-18)15-20-19(27-22(24)17(3)25-20)14-11-8-6-7-10-12-16(2)23/h17-21H,4-15H2,1-3H3.
What are the key properties of 3-methyl-6-(8-oxononyl)-5-[(3-pentyloxiran-2-yl)methyl]-1,4-dioxan-2-one?
3-methyl-6-(8-oxononyl)-5-[(3-pentyloxiran-2-yl)methyl]-1,4-dioxan-2-one has a molecular weight of 382.54 g/mol, XLogP of 4.74, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(8-oxononyl)-5-[(3-pentyloxiran-2-yl)methyl]-1,4-dioxan-2-one is sourced from PubChem (CID 59383204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).