3-(8-ethylhexadecyl)oxolane-2,5-dione

C22H40O3 — CID 90097456

IUPAC3-(8-ethylhexadecyl)oxolane-2,5-dione
SMILESCCCCCCCCC(CC)CCCCCCCC1CC(=O)OC1=O
InChIInChI=1S/C22H40O3/c1-3-5-6-7-9-12-15-19(4-2)16-13-10-8-11-14-17-20-18-21(23)25-22(20)24/h19-20H,3-18H2,1-2H3
InChIKeySQQOJSKXHOOVPK-UHFFFAOYSA-N
MW352.56 g/mol
LogP6.58
Rot. Bonds16

About 3-(8-ethylhexadecyl)oxolane-2,5-dione

3-(8-ethylhexadecyl)oxolane-2,5-dione (PubChem CID 90097456) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is 3-(8-ethylhexadecyl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-(8-ethylhexadecyl)oxolane-2,5-dione
PubChem CID90097456
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name3-(8-ethylhexadecyl)oxolane-2,5-dione
SMILESCCCCCCCCC(CC)CCCCCCCC1CC(=O)OC1=O
InChIInChI=1S/C22H40O3/c1-3-5-6-7-9-12-15-19(4-2)16-13-10-8-11-14-17-20-18-21(23)25-22(20)24/h19-20H,3-18H2,1-2H3
InChIKeySQQOJSKXHOOVPK-UHFFFAOYSA-N
XLogP6.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 56.58
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-(10-ethylhexadecyl)oxolane-2,5-dione
CID 90097463
3-(7-ethylhexadecyl)oxolane-2,5-dione
CID 90097483
3-(6-butyldodecyl)oxolane-2,5-dione
CID 151288134
3-dotriacontyloxolane-2,5-dione
CID 14694279
3-tetratetracontyloxolane-2,5-dione
CID 14694291
(3R)-3-hexyloxolane-2,5-dione
CID 3084893
3-(10-methylpentadecyl)oxolane-2,5-dione
CID 90097545
3-(11-methylpentadecyl)oxolane-2,5-dione
CID 90097452
3-(2-hexyldecyl)oxolane-2,5-dione
CID 90097441
3-(3-ethylhexyl)oxolane-2,5-dione
CID 151871204
1,4-dioxane;3-octyloxolane-2,5-dione
CID 162186164
3-(6,12-dimethyltetradecyl)oxolane-2,5-dione
CID 141399157

Frequently Asked Questions

What is the IUPAC name of 3-(8-ethylhexadecyl)oxolane-2,5-dione?
The IUPAC name of 3-(8-ethylhexadecyl)oxolane-2,5-dione (CID 90097456) is 3-(8-ethylhexadecyl)oxolane-2,5-dione.
What is the SMILES notation for 3-(8-ethylhexadecyl)oxolane-2,5-dione?
The canonical SMILES for 3-(8-ethylhexadecyl)oxolane-2,5-dione is CCCCCCCCC(CC)CCCCCCCC1CC(=O)OC1=O.
What is the InChIKey of 3-(8-ethylhexadecyl)oxolane-2,5-dione?
The InChIKey is SQQOJSKXHOOVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O3/c1-3-5-6-7-9-12-15-19(4-2)16-13-10-8-11-14-17-20-18-21(23)25-22(20)24/h19-20H,3-18H2,1-2H3.
What are the key properties of 3-(8-ethylhexadecyl)oxolane-2,5-dione?
3-(8-ethylhexadecyl)oxolane-2,5-dione has a molecular weight of 352.56 g/mol, XLogP of 6.58, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-ethylhexadecyl)oxolane-2,5-dione is sourced from PubChem (CID 90097456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).