8-(5,10-dioxooxecan-2-yl)octane-2,3,6-trione

C17H24O6 — CID 154620486

IUPAC8-(5,10-dioxooxecan-2-yl)octane-2,3,6-trione
SMILESCC(=O)C(=O)CCC(=O)CCC1CCC(=O)CCCCC(=O)O1
InChIInChI=1S/C17H24O6/c1-12(18)16(21)11-8-14(20)7-10-15-9-6-13(19)4-2-3-5-17(22)23-15/h15H,2-11H2,1H3
InChIKeyWQJYXGQWVQSVRO-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.11
Rot. Bonds7

About 8-(5,10-dioxooxecan-2-yl)octane-2,3,6-trione

8-(5,10-dioxooxecan-2-yl)octane-2,3,6-trione (PubChem CID 154620486) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is 8-(5,10-dioxooxecan-2-yl)octane-2,3,6-trione.

Molecular Properties

Compound Name8-(5,10-dioxooxecan-2-yl)octane-2,3,6-trione
PubChem CID154620486
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name8-(5,10-dioxooxecan-2-yl)octane-2,3,6-trione
SMILESCC(=O)C(=O)CCC(=O)CCC1CCC(=O)CCCCC(=O)O1
InChIInChI=1S/C17H24O6/c1-12(18)16(21)11-8-14(20)7-10-15-9-6-13(19)4-2-3-5-17(22)23-15/h15H,2-11H2,1H3
InChIKeyWQJYXGQWVQSVRO-UHFFFAOYSA-N
XLogP2.11
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(8S)-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadecane-2,5,10,13-tetrone
CID 177497235
3-(5-oxooxolan-2-yl)propanoyl chloride
CID 14084427
2-[(2S)-7-oxooxepan-2-yl]ethyl acetate
CID 10867336
3-(3,6-dioxooctyl)cyclodecane-1,6-dione
CID 166879302
ethyl 3-[(2R)-5-oxooxolan-2-yl]propanoate
CID 13482645
13-propyl-oxacyclotridecan-2-one
CID 54410072
2-methyl-3-(7-oxooxepan-2-yl)prop-2-enoic acid
CID 54360097
2-(5-oxooxolan-2-yl)ethyl 2-methylprop-2-enoate
CID 20736051
(9R)-9-ethyloxonan-2-one
CID 54340758
16-ethyl-oxacyclohexadecan-2-one
CID 71324140
(5R)-5-butyloxolan-2-one
CID 7057971
10-(7-hydroxyheptyl)oxecan-2-one
CID 141387708

Frequently Asked Questions

What is the IUPAC name of 8-(5,10-dioxooxecan-2-yl)octane-2,3,6-trione?
The IUPAC name of 8-(5,10-dioxooxecan-2-yl)octane-2,3,6-trione (CID 154620486) is 8-(5,10-dioxooxecan-2-yl)octane-2,3,6-trione.
What is the SMILES notation for 8-(5,10-dioxooxecan-2-yl)octane-2,3,6-trione?
The canonical SMILES for 8-(5,10-dioxooxecan-2-yl)octane-2,3,6-trione is CC(=O)C(=O)CCC(=O)CCC1CCC(=O)CCCCC(=O)O1.
What is the InChIKey of 8-(5,10-dioxooxecan-2-yl)octane-2,3,6-trione?
The InChIKey is WQJYXGQWVQSVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6/c1-12(18)16(21)11-8-14(20)7-10-15-9-6-13(19)4-2-3-5-17(22)23-15/h15H,2-11H2,1H3.
What are the key properties of 8-(5,10-dioxooxecan-2-yl)octane-2,3,6-trione?
8-(5,10-dioxooxecan-2-yl)octane-2,3,6-trione has a molecular weight of 324.37 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5,10-dioxooxecan-2-yl)octane-2,3,6-trione is sourced from PubChem (CID 154620486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).