ethyl (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) carbonate

C22H24O6 — CID 156632096

IUPACethyl (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) carbonate
SMILESCCCCCc1ccc2c(c1)C(=O)c1ccccc1C2(OO)OC(=O)OCC
InChIInChI=1S/C22H24O6/c1-3-5-6-9-15-12-13-19-17(14-15)20(23)16-10-7-8-11-18(16)22(19,28-25)27-21(24)26-4-2/h7-8,10-14,25H,3-6,9H2,1-2H3
InChIKeyCBXDKCYBNFBCSV-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.83
Rot. Bonds7

About ethyl (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) carbonate

ethyl (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) carbonate (PubChem CID 156632096) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is ethyl (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) carbonate.

Molecular Properties

Compound Nameethyl (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) carbonate
PubChem CID156632096
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Nameethyl (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) carbonate
SMILESCCCCCc1ccc2c(c1)C(=O)c1ccccc1C2(OO)OC(=O)OCC
InChIInChI=1S/C22H24O6/c1-3-5-6-9-15-12-13-19-17(14-15)20(23)16-10-7-8-11-18(16)22(19,28-25)27-21(24)26-4-2/h7-8,10-14,25H,3-6,9H2,1-2H3
InChIKeyCBXDKCYBNFBCSV-UHFFFAOYSA-N
XLogP4.83
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) octanoate
CID 156632242
10-butoxy-10-hydroperoxy-2-pentylanthracen-9-one
CID 156632281
(9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) naphthalene-1-carboxylate
CID 156632288
(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl) 2-methylpropyl carbonate
CID 156632254
10-ethoxy-10-hydroperoxy-2-methylanthracen-9-one
CID 156632250
ethyl 2-(3-chloro-9-hydroperoxy-10-oxoanthracen-9-yl)oxyacetate
CID 156632204
2-octylanthracene-9,10-dione
CID 141254876
ethyl (4-pentylphenyl) carbonate
CID 118690159
10-hydroperoxy-10-methoxyanthracen-9-one
CID 12601747
2-pentylanthracene-9,10-dione;triphenylphosphane
CID 159934357
ethyl (2-heptylphenyl) carbonate
CID 67181360
4-hexyl-2-(2-hydroxyphenyl)phenol
CID 139699928

Frequently Asked Questions

What is the IUPAC name of ethyl (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) carbonate?
The IUPAC name of ethyl (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) carbonate (CID 156632096) is ethyl (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) carbonate.
What is the SMILES notation for ethyl (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) carbonate?
The canonical SMILES for ethyl (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) carbonate is CCCCCc1ccc2c(c1)C(=O)c1ccccc1C2(OO)OC(=O)OCC.
What is the InChIKey of ethyl (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) carbonate?
The InChIKey is CBXDKCYBNFBCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O6/c1-3-5-6-9-15-12-13-19-17(14-15)20(23)16-10-7-8-11-18(16)22(19,28-25)27-21(24)26-4-2/h7-8,10-14,25H,3-6,9H2,1-2H3.
What are the key properties of ethyl (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) carbonate?
ethyl (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) carbonate has a molecular weight of 384.43 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) carbonate is sourced from PubChem (CID 156632096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).