1,11-bis(5-methylfuran-2-yl)undecane-3,6,9-trione

C21H26O5 — CID 71384501

IUPAC1,11-bis(5-methylfuran-2-yl)undecane-3,6,9-trione
SMILESCc1ccc(CCC(=O)CCC(=O)CCC(=O)CCc2ccc(C)o2)o1
InChIInChI=1S/C21H26O5/c1-15-3-11-20(25-15)13-9-18(23)7-5-17(22)6-8-19(24)10-14-21-12-4-16(2)26-21/h3-4,11-12H,5-10,13-14H2,1-2H3
InChIKeyYFMIQLVZQGXKBH-UHFFFAOYSA-N
MW358.43 g/mol
LogP4.32
Rot. Bonds12

About 1,11-bis(5-methylfuran-2-yl)undecane-3,6,9-trione

1,11-bis(5-methylfuran-2-yl)undecane-3,6,9-trione (PubChem CID 71384501) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is 1,11-bis(5-methylfuran-2-yl)undecane-3,6,9-trione.

Molecular Properties

Compound Name1,11-bis(5-methylfuran-2-yl)undecane-3,6,9-trione
PubChem CID71384501
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name1,11-bis(5-methylfuran-2-yl)undecane-3,6,9-trione
SMILESCc1ccc(CCC(=O)CCC(=O)CCC(=O)CCc2ccc(C)o2)o1
InChIInChI=1S/C21H26O5/c1-15-3-11-20(25-15)13-9-18(23)7-5-17(22)6-8-19(24)10-14-21-12-4-16(2)26-21/h3-4,11-12H,5-10,13-14H2,1-2H3
InChIKeyYFMIQLVZQGXKBH-UHFFFAOYSA-N
XLogP4.32
TPSA77.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

10-(5-methylfuran-2-yl)decane-2,5,8-trione
CID 154620502
7-(5-methylfuran-2-yl)-4-oxoheptanamide
CID 163809380
3-(5-methylfuran-2-yl)-N-[3-[3-(5-methylfuran-2-yl)propanoylamino]propyl]propanamide
CID 4780000
ethane;2-(5-methylfuran-2-yl)ethanol
CID 142104864
5-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]-5-oxopentanoic acid
CID 115163900
3-chloro-N-[2-(5-methylfuran-2-yl)ethyl]propanamide
CID 115162657
N-[2-(5-methylfuran-2-yl)ethyl]propanamide
CID 110872482
1-[2-(5-methylfuran-2-yl)ethylamino]propan-2-one
CID 115235079
5-[2-(5-methylfuran-2-yl)ethylamino]pentanoic acid
CID 115219138
N',N'-dimethyl-5-(5-methylfuran-2-yl)pentanehydrazide
CID 116847821
N-(4-ethoxyphenyl)-3-(5-methylfuran-2-yl)propanamide
CID 2243182
2-[2-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
CID 119038953

Frequently Asked Questions

What is the IUPAC name of 1,11-bis(5-methylfuran-2-yl)undecane-3,6,9-trione?
The IUPAC name of 1,11-bis(5-methylfuran-2-yl)undecane-3,6,9-trione (CID 71384501) is 1,11-bis(5-methylfuran-2-yl)undecane-3,6,9-trione.
What is the SMILES notation for 1,11-bis(5-methylfuran-2-yl)undecane-3,6,9-trione?
The canonical SMILES for 1,11-bis(5-methylfuran-2-yl)undecane-3,6,9-trione is Cc1ccc(CCC(=O)CCC(=O)CCC(=O)CCc2ccc(C)o2)o1.
What is the InChIKey of 1,11-bis(5-methylfuran-2-yl)undecane-3,6,9-trione?
The InChIKey is YFMIQLVZQGXKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5/c1-15-3-11-20(25-15)13-9-18(23)7-5-17(22)6-8-19(24)10-14-21-12-4-16(2)26-21/h3-4,11-12H,5-10,13-14H2,1-2H3.
What are the key properties of 1,11-bis(5-methylfuran-2-yl)undecane-3,6,9-trione?
1,11-bis(5-methylfuran-2-yl)undecane-3,6,9-trione has a molecular weight of 358.43 g/mol, XLogP of 4.32, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11-bis(5-methylfuran-2-yl)undecane-3,6,9-trione is sourced from PubChem (CID 71384501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).