(9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate

C20H18O4 — CID 118679871

IUPAC(9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H18O4/c1-4-20(2,3)19(23)24-15-11-7-10-14-16(15)18(22)13-9-6-5-8-12(13)17(14)21/h5-11H,4H2,1-3H3
InChIKeyVPFTXESATYRKOI-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.80
Rot. Bonds3

About (9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate

(9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate (PubChem CID 118679871) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is (9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate
PubChem CID118679871
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name(9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H18O4/c1-4-20(2,3)19(23)24-15-11-7-10-14-16(15)18(22)13-9-6-5-8-12(13)17(14)21/h5-11H,4H2,1-3H3
InChIKeyVPFTXESATYRKOI-UHFFFAOYSA-N
XLogP3.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(9,10-dioxoanthracen-1-yl) 2-methylidenebutanoate
CID 18175784
(2-ethylphenyl) 2,2-dimethylbutanoate
CID 174752063
methyl (9-oxofluoren-4-yl) carbonate
CID 67416838
ethyl 2-(9,10-dioxoanthracen-1-yl)oxyacetate
CID 11289858
4,5-di(butanoyloxy)-9,10-dioxoanthracene-2-carboxylic acid
CID 11293169
(5-hydroxy-7,8-dihydronaphthalen-1-yl) 2,2-dimethylbutanoate
CID 162510685
(9-oxofluoren-1-yl)oxymethanethioic S-acid
CID 142695295
[2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate
CID 58291241
1-(2-hydroxyethoxy)anthracene-9,10-dione
CID 67340699
N-[4-[(9,10-dioxoanthracen-1-yl)amino]phenyl]-2,2-dimethylbutanamide
CID 59414687
(7-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate
CID 57120356
1-trimethylsilyloxyanthracene-9,10-dione
CID 14923189

Frequently Asked Questions

What is the IUPAC name of (9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate?
The IUPAC name of (9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate (CID 118679871) is (9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of (9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate?
The InChIKey is VPFTXESATYRKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-4-20(2,3)19(23)24-15-11-7-10-14-16(15)18(22)13-9-6-5-8-12(13)17(14)21/h5-11H,4H2,1-3H3.
What are the key properties of (9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate?
(9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate has a molecular weight of 322.36 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 118679871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).