1-(1,4,9,10-tetraoxoanthracen-2-yl)butyl acetate

C20H16O6 — CID 10760435

IUPAC1-(1,4,9,10-tetraoxoanthracen-2-yl)butyl acetate
SMILESCCCC(OC(C)=O)c1cc(=O)c2c(=O)c3ccccc3c(=O)c=2c1=O
InChIInChI=1S/C20H16O6/c1-3-6-15(26-10(2)21)13-9-14(22)16-17(20(13)25)19(24)12-8-5-4-7-11(12)18(16)23/h4-5,7-9,15H,3,6H2,1-2H3
InChIKeyHJYYQHBDPQCLOI-UHFFFAOYSA-N
MW352.34 g/mol
LogP1.29
Rot. Bonds4

About 1-(1,4,9,10-tetraoxoanthracen-2-yl)butyl acetate

1-(1,4,9,10-tetraoxoanthracen-2-yl)butyl acetate (PubChem CID 10760435) has the molecular formula C20H16O6 and a molecular weight of 352.34 g/mol. Its IUPAC name is 1-(1,4,9,10-tetraoxoanthracen-2-yl)butyl acetate.

Molecular Properties

Compound Name1-(1,4,9,10-tetraoxoanthracen-2-yl)butyl acetate
PubChem CID10760435
Molecular FormulaC20H16O6
Molecular Weight352.34 g/mol
Exact Mass352.09
IUPAC Name1-(1,4,9,10-tetraoxoanthracen-2-yl)butyl acetate
SMILESCCCC(OC(C)=O)c1cc(=O)c2c(=O)c3ccccc3c(=O)c=2c1=O
InChIInChI=1S/C20H16O6/c1-3-6-15(26-10(2)21)13-9-14(22)16-17(20(13)25)19(24)12-8-5-4-7-11(12)18(16)23/h4-5,7-9,15H,3,6H2,1-2H3
InChIKeyHJYYQHBDPQCLOI-UHFFFAOYSA-N
XLogP1.29
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1,4,9,10-tetraoxoanthracen-2-yl)tridecyl acetate
CID 10648338
2-(1-hydroxyhexyl)anthracene-1,4,9,10-tetrone
CID 10544971
1-(2-chlorophenyl)pentyl acetate
CID 141200843
[(1S)-1-phenylpentyl] acetate
CID 12651064
2-[(1S)-1-acetyloxypentyl]benzoic acid
CID 71606428
1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)octyl acetate
CID 142627071
CID 70193302
CID 70193302
1-[(5Z)-4-bromo-5-(chloromethylidene)-2-oxofuran-3-yl]butyl acetate
CID 23426359
1-(1,4-dimethyl-9,10-dioxoanthracen-2-yl)propyl acetate
CID 19032312
[(4S,5R)-5-phenylselanyloctan-4-yl] acetate
CID 102485999
[(1S)-1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethyl] acetate
CID 98524912
[(1R)-1-naphthalen-2-ylpropyl] acetate
CID 58079221

Frequently Asked Questions

What is the IUPAC name of 1-(1,4,9,10-tetraoxoanthracen-2-yl)butyl acetate?
The IUPAC name of 1-(1,4,9,10-tetraoxoanthracen-2-yl)butyl acetate (CID 10760435) is 1-(1,4,9,10-tetraoxoanthracen-2-yl)butyl acetate.
What is the SMILES notation for 1-(1,4,9,10-tetraoxoanthracen-2-yl)butyl acetate?
The canonical SMILES for 1-(1,4,9,10-tetraoxoanthracen-2-yl)butyl acetate is CCCC(OC(C)=O)c1cc(=O)c2c(=O)c3ccccc3c(=O)c=2c1=O.
What is the InChIKey of 1-(1,4,9,10-tetraoxoanthracen-2-yl)butyl acetate?
The InChIKey is HJYYQHBDPQCLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O6/c1-3-6-15(26-10(2)21)13-9-14(22)16-17(20(13)25)19(24)12-8-5-4-7-11(12)18(16)23/h4-5,7-9,15H,3,6H2,1-2H3.
What are the key properties of 1-(1,4,9,10-tetraoxoanthracen-2-yl)butyl acetate?
1-(1,4,9,10-tetraoxoanthracen-2-yl)butyl acetate has a molecular weight of 352.34 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4,9,10-tetraoxoanthracen-2-yl)butyl acetate is sourced from PubChem (CID 10760435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).