6-undecyloxane-2,5-dione

C16H28O3 — CID 70399836

IUPAC6-undecyloxane-2,5-dione
SMILESCCCCCCCCCCCC1OC(=O)CCC1=O
InChIInChI=1S/C16H28O3/c1-2-3-4-5-6-7-8-9-10-11-15-14(17)12-13-16(18)19-15/h15H,2-13H2,1H3
InChIKeyZYJLAEVPWUTSDZ-UHFFFAOYSA-N
MW268.40 g/mol
LogP4.18
Rot. Bonds10

About 6-undecyloxane-2,5-dione

6-undecyloxane-2,5-dione (PubChem CID 70399836) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 6-undecyloxane-2,5-dione.

Molecular Properties

Compound Name6-undecyloxane-2,5-dione
PubChem CID70399836
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name6-undecyloxane-2,5-dione
SMILESCCCCCCCCCCCC1OC(=O)CCC1=O
InChIInChI=1S/C16H28O3/c1-2-3-4-5-6-7-8-9-10-11-15-14(17)12-13-16(18)19-15/h15H,2-13H2,1H3
InChIKeyZYJLAEVPWUTSDZ-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-tridecyloxolan-2-one
CID 11065462
5-octyloxolan-2-one
CID 16821
(5S)-5-pentacosyloxolan-2-one
CID 11102176
3,6-diheptyl-1,4-dioxane-2,5-dione
CID 14460388
2-hexyloxetan-3-one
CID 174264263
4-dodecyloxetan-2-one
CID 90110174
6-icosyloxan-2-one
CID 100966702
6-hexyl-5-methyloxan-2-one
CID 72789677
5-methyl-6-nonyloxan-2-one
CID 177459233
butane;(7R,8R)-8-hexyl-7-methyloxocane-2,5-dione
CID 170769406
8-octyloxocan-2-one
CID 90108064
2-decylcyclopentan-1-one
CID 12823821

Frequently Asked Questions

What is the IUPAC name of 6-undecyloxane-2,5-dione?
The IUPAC name of 6-undecyloxane-2,5-dione (CID 70399836) is 6-undecyloxane-2,5-dione.
What is the SMILES notation for 6-undecyloxane-2,5-dione?
The canonical SMILES for 6-undecyloxane-2,5-dione is CCCCCCCCCCCC1OC(=O)CCC1=O.
What is the InChIKey of 6-undecyloxane-2,5-dione?
The InChIKey is ZYJLAEVPWUTSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-2-3-4-5-6-7-8-9-10-11-15-14(17)12-13-16(18)19-15/h15H,2-13H2,1H3.
What are the key properties of 6-undecyloxane-2,5-dione?
6-undecyloxane-2,5-dione has a molecular weight of 268.40 g/mol, XLogP of 4.18, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-undecyloxane-2,5-dione is sourced from PubChem (CID 70399836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).