3-methyl-3-undecyloxolane-2,5-dione

C16H28O3 — CID 139886966

IUPAC3-methyl-3-undecyloxolane-2,5-dione
SMILESCCCCCCCCCCCC1(C)CC(=O)OC1=O
InChIInChI=1S/C16H28O3/c1-3-4-5-6-7-8-9-10-11-12-16(2)13-14(17)19-15(16)18/h3-13H2,1-2H3
InChIKeyXNRFHTWMAALKRM-UHFFFAOYSA-N
MW268.40 g/mol
LogP4.39
Rot. Bonds10

About 3-methyl-3-undecyloxolane-2,5-dione

3-methyl-3-undecyloxolane-2,5-dione (PubChem CID 139886966) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 3-methyl-3-undecyloxolane-2,5-dione.

Molecular Properties

Compound Name3-methyl-3-undecyloxolane-2,5-dione
PubChem CID139886966
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name3-methyl-3-undecyloxolane-2,5-dione
SMILESCCCCCCCCCCCC1(C)CC(=O)OC1=O
InChIInChI=1S/C16H28O3/c1-3-4-5-6-7-8-9-10-11-12-16(2)13-14(17)19-15(16)18/h3-13H2,1-2H3
InChIKeyXNRFHTWMAALKRM-UHFFFAOYSA-N
XLogP4.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-methyl-3-propyloxolane-2,5-dione
CID 43134896
4,4-di(henicosyl)-5-sulfanylideneoxolan-2-one
CID 139774515
3-hexadecyl-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone
CID 139778449
4-methyl-4-pentyl-3H-chromen-2-one
CID 13229905
3-ethyl-3-methyloxolane-2,5-dione;methane
CID 157130864
5,5-diheptyl-4,4-dimethyloxolan-2-one
CID 10781290
(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350
3-decyl-3-(4,4,4-trimethoxybutyl)oxolane-2,5-dione
CID 158086597
3,3-bis(dodec-1-enyl)oxolane-2,5-dione
CID 142724191
2-hexyl-2,5,5-trimethylcyclopentan-1-one
CID 23346843
(3S)-3-methyl-3-pentyloxiran-2-one
CID 140973351
3-(methoxymethyl)-3-methyloxolane-2,5-dione
CID 62535448

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-undecyloxolane-2,5-dione?
The IUPAC name of 3-methyl-3-undecyloxolane-2,5-dione (CID 139886966) is 3-methyl-3-undecyloxolane-2,5-dione.
What is the SMILES notation for 3-methyl-3-undecyloxolane-2,5-dione?
The canonical SMILES for 3-methyl-3-undecyloxolane-2,5-dione is CCCCCCCCCCCC1(C)CC(=O)OC1=O.
What is the InChIKey of 3-methyl-3-undecyloxolane-2,5-dione?
The InChIKey is XNRFHTWMAALKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-3-4-5-6-7-8-9-10-11-12-16(2)13-14(17)19-15(16)18/h3-13H2,1-2H3.
What are the key properties of 3-methyl-3-undecyloxolane-2,5-dione?
3-methyl-3-undecyloxolane-2,5-dione has a molecular weight of 268.40 g/mol, XLogP of 4.39, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-undecyloxolane-2,5-dione is sourced from PubChem (CID 139886966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).