1,8-bis(2-oxooxan-4-yl)octane-3,6-dione

C18H26O6 — CID 23431446

IUPAC1,8-bis(2-oxooxan-4-yl)octane-3,6-dione
SMILESO=C(CCC(=O)CCC1CCOC(=O)C1)CCC1CCOC(=O)C1
InChIInChI=1S/C18H26O6/c19-15(3-1-13-7-9-23-17(21)11-13)5-6-16(20)4-2-14-8-10-24-18(22)12-14/h13-14H,1-12H2
InChIKeyWEJIKOCCWHTJTO-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.37
Rot. Bonds9

About 1,8-bis(2-oxooxan-4-yl)octane-3,6-dione

1,8-bis(2-oxooxan-4-yl)octane-3,6-dione (PubChem CID 23431446) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is 1,8-bis(2-oxooxan-4-yl)octane-3,6-dione.

Molecular Properties

Compound Name1,8-bis(2-oxooxan-4-yl)octane-3,6-dione
PubChem CID23431446
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name1,8-bis(2-oxooxan-4-yl)octane-3,6-dione
SMILESO=C(CCC(=O)CCC1CCOC(=O)C1)CCC1CCOC(=O)C1
InChIInChI=1S/C18H26O6/c19-15(3-1-13-7-9-23-17(21)11-13)5-6-16(20)4-2-14-8-10-24-18(22)12-14/h13-14H,1-12H2
InChIKeyWEJIKOCCWHTJTO-UHFFFAOYSA-N
XLogP2.37
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-oxooxan-4-yl)propanoic acid
CID 177019128
(4R)-4-(3-methylbut-3-enyl)oxan-2-one
CID 102135669
1,9-bis(5-oxooxolan-3-yl)nonane-3,7-dione
CID 23431265
4-(sulfanylmethyl)oxan-2-one
CID 156711124
4-prop-2-enyloxan-2-one
CID 10558704
2-oxooxane-4-carboxylic acid
CID 69173486
1-(oxan-4-yl)hexan-3-one
CID 62385519
3-(3,6-dioxooctyl)cyclodecane-1,6-dione
CID 166879302
4-pentadecyloxepan-2-one
CID 132822140
5-ethyloxepan-2-one
CID 11446392
(5R)-5-butyloxepan-2-one
CID 71354172
4-cyclohexyl-1-(oxan-4-yl)butan-2-one
CID 114969110

Frequently Asked Questions

What is the IUPAC name of 1,8-bis(2-oxooxan-4-yl)octane-3,6-dione?
The IUPAC name of 1,8-bis(2-oxooxan-4-yl)octane-3,6-dione (CID 23431446) is 1,8-bis(2-oxooxan-4-yl)octane-3,6-dione.
What is the SMILES notation for 1,8-bis(2-oxooxan-4-yl)octane-3,6-dione?
The canonical SMILES for 1,8-bis(2-oxooxan-4-yl)octane-3,6-dione is O=C(CCC(=O)CCC1CCOC(=O)C1)CCC1CCOC(=O)C1.
What is the InChIKey of 1,8-bis(2-oxooxan-4-yl)octane-3,6-dione?
The InChIKey is WEJIKOCCWHTJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6/c19-15(3-1-13-7-9-23-17(21)11-13)5-6-16(20)4-2-14-8-10-24-18(22)12-14/h13-14H,1-12H2.
What are the key properties of 1,8-bis(2-oxooxan-4-yl)octane-3,6-dione?
1,8-bis(2-oxooxan-4-yl)octane-3,6-dione has a molecular weight of 338.40 g/mol, XLogP of 2.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis(2-oxooxan-4-yl)octane-3,6-dione is sourced from PubChem (CID 23431446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).