3-[6-butyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-5,8-dioxonaphthalen-2-yl]propanoic acid

C28H24O6 — CID 144562615

IUPAC3-[6-butyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-5,8-dioxonaphthalen-2-yl]propanoic acid
SMILESCCCCC1=C(C2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2cc(CCC(=O)O)ccc2C1=O
InChIInChI=1S/C28H24O6/c1-3-4-7-20-24(23-15(2)25(31)17-8-5-6-9-18(17)27(23)33)28(34)21-14-16(11-13-22(29)30)10-12-19(21)26(20)32/h5-6,8-10,12,14H,3-4,7,11,13H2,1-2H3,(H,29,30)
InChIKeyQOCQFAODIKGAKN-UHFFFAOYSA-N
MW456.49 g/mol
LogP4.97
Rot. Bonds7

About 3-[6-butyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-5,8-dioxonaphthalen-2-yl]propanoic acid

3-[6-butyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-5,8-dioxonaphthalen-2-yl]propanoic acid (PubChem CID 144562615) has the molecular formula C28H24O6 and a molecular weight of 456.49 g/mol. Its IUPAC name is 3-[6-butyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-5,8-dioxonaphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-butyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-5,8-dioxonaphthalen-2-yl]propanoic acid
PubChem CID144562615
Molecular FormulaC28H24O6
Molecular Weight456.49 g/mol
Exact Mass456.16
IUPAC Name3-[6-butyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-5,8-dioxonaphthalen-2-yl]propanoic acid
SMILESCCCCC1=C(C2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2cc(CCC(=O)O)ccc2C1=O
InChIInChI=1S/C28H24O6/c1-3-4-7-20-24(23-15(2)25(31)17-8-5-6-9-18(17)27(23)33)28(34)21-14-16(11-13-22(29)30)10-12-19(21)26(20)32/h5-6,8-10,12,14H,3-4,7,11,13H2,1-2H3,(H,29,30)
InChIKeyQOCQFAODIKGAKN-UHFFFAOYSA-N
XLogP4.97
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[6-butyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-5,8-dioxonaphthalen-2-yl]propanoic acid with MolForge

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Related Compounds

3-butyl-6-methyl-2-phenylnaphthalene-1,4-dione
CID 10638224
2-octylanthracene-9,10-dione
CID 141254876
2-propylanthracene-9,10-dione
CID 22643716
2-[(3-butyl-1,4-dioxonaphthalen-2-yl)methyl]-3-methylnaphthalene-1,4-dione
CID 122393317
2-butyl-3,6-dimethylnaphthalene-1,4-dione
CID 10444415
3-(7-methyl-5,8-dioxonaphthalen-2-yl)propanoic acid
CID 102396276
3-(2-butyl-1,3-dioxoisoindol-5-yl)propanoic acid
CID 58822045
2,3-dibutylinden-1-one
CID 10657817
2-pentylanthracene-9,10-dione;triphenylphosphane
CID 159934357
2-butyl-3,6,7-trimethylnaphthalene-1,4-dione
CID 66728219
2-methyl-3-propylnaphthalene-1,4-dione
CID 12765187
(2R)-2-benzyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoic acid
CID 149290429

Frequently Asked Questions

What is the IUPAC name of 3-[6-butyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-5,8-dioxonaphthalen-2-yl]propanoic acid?
The IUPAC name of 3-[6-butyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-5,8-dioxonaphthalen-2-yl]propanoic acid (CID 144562615) is 3-[6-butyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-5,8-dioxonaphthalen-2-yl]propanoic acid.
What is the SMILES notation for 3-[6-butyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-5,8-dioxonaphthalen-2-yl]propanoic acid?
The canonical SMILES for 3-[6-butyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-5,8-dioxonaphthalen-2-yl]propanoic acid is CCCCC1=C(C2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2cc(CCC(=O)O)ccc2C1=O.
What is the InChIKey of 3-[6-butyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-5,8-dioxonaphthalen-2-yl]propanoic acid?
The InChIKey is QOCQFAODIKGAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O6/c1-3-4-7-20-24(23-15(2)25(31)17-8-5-6-9-18(17)27(23)33)28(34)21-14-16(11-13-22(29)30)10-12-19(21)26(20)32/h5-6,8-10,12,14H,3-4,7,11,13H2,1-2H3,(H,29,30).
What are the key properties of 3-[6-butyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-5,8-dioxonaphthalen-2-yl]propanoic acid?
3-[6-butyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-5,8-dioxonaphthalen-2-yl]propanoic acid has a molecular weight of 456.49 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-butyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-5,8-dioxonaphthalen-2-yl]propanoic acid is sourced from PubChem (CID 144562615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).