2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoic acid

C26H28O7 — CID 143753089

IUPAC2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoic acid
SMILESCCC(C)(CC)C(=O)C(C)Oc1ccc2c(c1)C(=O)c1ccc(OC(C)C(=O)O)cc1C2=O
InChIInChI=1S/C26H28O7/c1-6-26(5,7-2)24(29)14(3)32-16-8-10-18-20(12-16)22(27)19-11-9-17(13-21(19)23(18)28)33-15(4)25(30)31/h8-15H,6-7H2,1-5H3,(H,30,31)
InChIKeyKBIOKNYWRVZRJW-UHFFFAOYSA-N
MW452.50 g/mol
LogP4.48
Rot. Bonds9

About 2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoic acid

2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoic acid (PubChem CID 143753089) has the molecular formula C26H28O7 and a molecular weight of 452.50 g/mol. Its IUPAC name is 2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoic acid.

Molecular Properties

Compound Name2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoic acid
PubChem CID143753089
Molecular FormulaC26H28O7
Molecular Weight452.50 g/mol
Exact Mass452.18
IUPAC Name2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoic acid
SMILESCCC(C)(CC)C(=O)C(C)Oc1ccc2c(c1)C(=O)c1ccc(OC(C)C(=O)O)cc1C2=O
InChIInChI=1S/C26H28O7/c1-6-26(5,7-2)24(29)14(3)32-16-8-10-18-20(12-16)22(27)19-11-9-17(13-21(19)23(18)28)33-15(4)25(30)31/h8-15H,6-7H2,1-5H3,(H,30,31)
InChIKeyKBIOKNYWRVZRJW-UHFFFAOYSA-N
XLogP4.48
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoic acid with MolForge

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Related Compounds

6-(3-methylpentan-3-yloxy)hexyl 2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoate
CID 123926163
2-[4-[2-[4-(1-carboxyethoxy)phenyl]propan-2-yl]phenoxy]propanoic acid
CID 110193293
2-[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenoxy]propanoic acid
CID 90478258
2-[4-(2-carboxyethoxy)phenoxy]propanoic acid
CID 69292978
(2R)-2-[4-(carboxymethoxy)phenoxy]propanoic acid
CID 139082726
(2S)-2-(3-ethylphenoxy)propanoic acid
CID 10845483
2-(4-fluorophenoxy)propanoic acid
CID 3872140
2-(4-propan-2-ylphenoxy)propanoic acid
CID 3252680
2-(3-hydroxy-4-methylphenoxy)propanoic acid
CID 90064680
2-(3,4-dichlorophenoxy)propanoic acid;ethane
CID 142915874
2-[4-(4-octoxyphenyl)phenoxy]propanoic acid
CID 71341870
2-(4-chlorophenoxy)propanoic acid;2,2-dichloropropanoic acid
CID 67571013

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoic acid?
The IUPAC name of 2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoic acid (CID 143753089) is 2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoic acid.
What is the SMILES notation for 2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoic acid?
The canonical SMILES for 2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoic acid is CCC(C)(CC)C(=O)C(C)Oc1ccc2c(c1)C(=O)c1ccc(OC(C)C(=O)O)cc1C2=O.
What is the InChIKey of 2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoic acid?
The InChIKey is KBIOKNYWRVZRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O7/c1-6-26(5,7-2)24(29)14(3)32-16-8-10-18-20(12-16)22(27)19-11-9-17(13-21(19)23(18)28)33-15(4)25(30)31/h8-15H,6-7H2,1-5H3,(H,30,31).
What are the key properties of 2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoic acid?
2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoic acid has a molecular weight of 452.50 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoic acid is sourced from PubChem (CID 143753089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).