butyl 7-(9,10-dioxoanthracen-2-yl)-3,7-dimethyloctanoate

C28H34O4 — CID 19854016

IUPACbutyl 7-(9,10-dioxoanthracen-2-yl)-3,7-dimethyloctanoate
SMILESCCCCOC(=O)CC(C)CCCC(C)(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C28H34O4/c1-5-6-16-32-25(29)17-19(2)10-9-15-28(3,4)20-13-14-23-24(18-20)27(31)22-12-8-7-11-21(22)26(23)30/h7-8,11-14,18-19H,5-6,9-10,15-17H2,1-4H3
InChIKeyFETAVFBMXOGGAZ-UHFFFAOYSA-N
MW434.58 g/mol
LogP6.28
Rot. Bonds10

About butyl 7-(9,10-dioxoanthracen-2-yl)-3,7-dimethyloctanoate

butyl 7-(9,10-dioxoanthracen-2-yl)-3,7-dimethyloctanoate (PubChem CID 19854016) has the molecular formula C28H34O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is butyl 7-(9,10-dioxoanthracen-2-yl)-3,7-dimethyloctanoate.

Molecular Properties

Compound Namebutyl 7-(9,10-dioxoanthracen-2-yl)-3,7-dimethyloctanoate
PubChem CID19854016
Molecular FormulaC28H34O4
Molecular Weight434.58 g/mol
Exact Mass434.25
IUPAC Namebutyl 7-(9,10-dioxoanthracen-2-yl)-3,7-dimethyloctanoate
SMILESCCCCOC(=O)CC(C)CCCC(C)(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C28H34O4/c1-5-6-16-32-25(29)17-19(2)10-9-15-28(3,4)20-13-14-23-24(18-20)27(31)22-12-8-7-11-21(22)26(23)30/h7-8,11-14,18-19H,5-6,9-10,15-17H2,1-4H3
InChIKeyFETAVFBMXOGGAZ-UHFFFAOYSA-N
XLogP6.28
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 7-(9,10-dioxoanthracen-2-yl)-3,7-dimethyloctanoate with MolForge

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Related Compounds

2-ethylhexyl 5-(9,10-dioxoanthracen-2-yl)-5-methylhexanoate
CID 54150955
hexyl 5-(7-tert-butyl-9,10-dioxoanthracen-2-yl)-5-methylhexanoate
CID 19854084
2,7-bis(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione
CID 134297768
butyl 3-methyldodecanoate
CID 88963101
undecyl 9,10-dioxoanthracene-2-carboxylate
CID 86120799
octyl 9,10-dioxoanthracene-2-carboxylate
CID 4522297
hexyl 9,10-dioxoanthracene-2-carboxylate
CID 19860034
cyclohexyl 5-[7-(6-cyclohexyloxy-2-methyl-6-oxohexan-2-yl)-9,10-dioxoanthracen-2-yl]-5-methylhexanoate
CID 19853938
2,7-bis(3,7-dimethyloctan-3-yl)fluoren-9-one
CID 90054682
1-O-butyl 5-O-(2-methylpropyl) 3-methylpentanedioate
CID 139971649
2-(3,7,8,8-tetramethylnonan-3-yl)-6-(4,8,9,9-tetramethylundecan-4-yl)anthracene-9,10-dione
CID 123617021
undecyl 5-(4-hydroxyphenyl)-5-methylhexanoate
CID 70465048

Frequently Asked Questions

What is the IUPAC name of butyl 7-(9,10-dioxoanthracen-2-yl)-3,7-dimethyloctanoate?
The IUPAC name of butyl 7-(9,10-dioxoanthracen-2-yl)-3,7-dimethyloctanoate (CID 19854016) is butyl 7-(9,10-dioxoanthracen-2-yl)-3,7-dimethyloctanoate.
What is the SMILES notation for butyl 7-(9,10-dioxoanthracen-2-yl)-3,7-dimethyloctanoate?
The canonical SMILES for butyl 7-(9,10-dioxoanthracen-2-yl)-3,7-dimethyloctanoate is CCCCOC(=O)CC(C)CCCC(C)(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of butyl 7-(9,10-dioxoanthracen-2-yl)-3,7-dimethyloctanoate?
The InChIKey is FETAVFBMXOGGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O4/c1-5-6-16-32-25(29)17-19(2)10-9-15-28(3,4)20-13-14-23-24(18-20)27(31)22-12-8-7-11-21(22)26(23)30/h7-8,11-14,18-19H,5-6,9-10,15-17H2,1-4H3.
What are the key properties of butyl 7-(9,10-dioxoanthracen-2-yl)-3,7-dimethyloctanoate?
butyl 7-(9,10-dioxoanthracen-2-yl)-3,7-dimethyloctanoate has a molecular weight of 434.58 g/mol, XLogP of 6.28, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-(9,10-dioxoanthracen-2-yl)-3,7-dimethyloctanoate is sourced from PubChem (CID 19854016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).