10-butoxy-10-hydroperoxy-2-pentylanthracen-9-one

C23H28O4 — CID 156632281

IUPAC10-butoxy-10-hydroperoxy-2-pentylanthracen-9-one
SMILESCCCCCc1ccc2c(c1)C(=O)c1ccccc1C2(OO)OCCCC
InChIInChI=1S/C23H28O4/c1-3-5-7-10-17-13-14-21-19(16-17)22(24)18-11-8-9-12-20(18)23(21,27-25)26-15-6-4-2/h8-9,11-14,16,25H,3-7,10,15H2,1-2H3
InChIKeyIOVOXMDVXLZSGQ-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.47
Rot. Bonds9

About 10-butoxy-10-hydroperoxy-2-pentylanthracen-9-one

10-butoxy-10-hydroperoxy-2-pentylanthracen-9-one (PubChem CID 156632281) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is 10-butoxy-10-hydroperoxy-2-pentylanthracen-9-one.

Molecular Properties

Compound Name10-butoxy-10-hydroperoxy-2-pentylanthracen-9-one
PubChem CID156632281
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name10-butoxy-10-hydroperoxy-2-pentylanthracen-9-one
SMILESCCCCCc1ccc2c(c1)C(=O)c1ccccc1C2(OO)OCCCC
InChIInChI=1S/C23H28O4/c1-3-5-7-10-17-13-14-21-19(16-17)22(24)18-11-8-9-12-20(18)23(21,27-25)26-15-6-4-2/h8-9,11-14,16,25H,3-7,10,15H2,1-2H3
InChIKeyIOVOXMDVXLZSGQ-UHFFFAOYSA-N
XLogP5.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
ethyl (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) carbonate
CID 156632096
(9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) naphthalene-1-carboxylate
CID 156632288
10-ethoxy-10-hydroperoxy-2-methylanthracen-9-one
CID 156632250
2-octylanthracene-9,10-dione
CID 141254876
10-hydroperoxy-10-methoxyanthracen-9-one
CID 12601747
2-pentylanthracene-9,10-dione;triphenylphosphane
CID 159934357
anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-pentylanthracene-9,10-dione
CID 174787165
10,10-bis(2-ethylhexoxy)-2-methylanthracen-9-one
CID 156632293
(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl) 2-methylpropyl carbonate
CID 156632254
4-hexyl-2-(2-hydroxyphenyl)phenol
CID 139699928
2-hydroxy-2-pentoxyindene-1,3-dione
CID 71345396

Frequently Asked Questions

What is the IUPAC name of 10-butoxy-10-hydroperoxy-2-pentylanthracen-9-one?
The IUPAC name of 10-butoxy-10-hydroperoxy-2-pentylanthracen-9-one (CID 156632281) is 10-butoxy-10-hydroperoxy-2-pentylanthracen-9-one.
What is the SMILES notation for 10-butoxy-10-hydroperoxy-2-pentylanthracen-9-one?
The canonical SMILES for 10-butoxy-10-hydroperoxy-2-pentylanthracen-9-one is CCCCCc1ccc2c(c1)C(=O)c1ccccc1C2(OO)OCCCC.
What is the InChIKey of 10-butoxy-10-hydroperoxy-2-pentylanthracen-9-one?
The InChIKey is IOVOXMDVXLZSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-3-5-7-10-17-13-14-21-19(16-17)22(24)18-11-8-9-12-20(18)23(21,27-25)26-15-6-4-2/h8-9,11-14,16,25H,3-7,10,15H2,1-2H3.
What are the key properties of 10-butoxy-10-hydroperoxy-2-pentylanthracen-9-one?
10-butoxy-10-hydroperoxy-2-pentylanthracen-9-one has a molecular weight of 368.47 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-butoxy-10-hydroperoxy-2-pentylanthracen-9-one is sourced from PubChem (CID 156632281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).