(9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) octanoate

C27H34O5 — CID 156632242

IUPAC(9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) octanoate
SMILESCCCCCCCC(=O)OC1(OO)c2ccccc2C(=O)c2cc(CCCCC)ccc21
InChIInChI=1S/C27H34O5/c1-3-5-7-8-10-16-25(28)31-27(32-30)23-15-12-11-14-21(23)26(29)22-19-20(13-9-6-4-2)17-18-24(22)27/h11-12,14-15,17-19,30H,3-10,13,16H2,1-2H3
InChIKeyOLUBBOCDKFMPGN-UHFFFAOYSA-N
MW438.56 g/mol
LogP6.56
Rot. Bonds12

About (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) octanoate

(9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) octanoate (PubChem CID 156632242) has the molecular formula C27H34O5 and a molecular weight of 438.56 g/mol. Its IUPAC name is (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) octanoate.

Molecular Properties

Compound Name(9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) octanoate
PubChem CID156632242
Molecular FormulaC27H34O5
Molecular Weight438.56 g/mol
Exact Mass438.24
IUPAC Name(9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) octanoate
SMILESCCCCCCCC(=O)OC1(OO)c2ccccc2C(=O)c2cc(CCCCC)ccc21
InChIInChI=1S/C27H34O5/c1-3-5-7-8-10-16-25(28)31-27(32-30)23-15-12-11-14-21(23)26(29)22-19-20(13-9-6-4-2)17-18-24(22)27/h11-12,14-15,17-19,30H,3-10,13,16H2,1-2H3
InChIKeyOLUBBOCDKFMPGN-UHFFFAOYSA-N
XLogP6.56
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) carbonate
CID 156632096
10-butoxy-10-hydroperoxy-2-pentylanthracen-9-one
CID 156632281
(9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) naphthalene-1-carboxylate
CID 156632288
2-octylanthracene-9,10-dione
CID 141254876
10-ethoxy-10-hydroperoxy-2-methylanthracen-9-one
CID 156632250
3,9-dihexyl-12,14-dihydropentacene-5,7-dione
CID 23586534
10-hydroperoxy-10-methoxyanthracen-9-one
CID 12601747
(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl) 2-methylpropyl carbonate
CID 156632254
3-docosyl-9H-fluorene
CID 141425169
3-tricosyl-9H-fluorene
CID 141426174
3-hexyl-9H-fluorene
CID 141425158
4-hexyl-2-(2-hydroxyphenyl)phenol
CID 139699928

Frequently Asked Questions

What is the IUPAC name of (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) octanoate?
The IUPAC name of (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) octanoate (CID 156632242) is (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) octanoate.
What is the SMILES notation for (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) octanoate?
The canonical SMILES for (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) octanoate is CCCCCCCC(=O)OC1(OO)c2ccccc2C(=O)c2cc(CCCCC)ccc21.
What is the InChIKey of (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) octanoate?
The InChIKey is OLUBBOCDKFMPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O5/c1-3-5-7-8-10-16-25(28)31-27(32-30)23-15-12-11-14-21(23)26(29)22-19-20(13-9-6-4-2)17-18-24(22)27/h11-12,14-15,17-19,30H,3-10,13,16H2,1-2H3.
What are the key properties of (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) octanoate?
(9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) octanoate has a molecular weight of 438.56 g/mol, XLogP of 6.56, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) octanoate is sourced from PubChem (CID 156632242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).