10,10-bis(2-ethylhexoxy)-2-methylanthracen-9-one

C31H44O3 — CID 156632293

IUPAC10,10-bis(2-ethylhexoxy)-2-methylanthracen-9-one
SMILESCCCCC(CC)COC1(OCC(CC)CCCC)c2ccccc2C(=O)c2cc(C)ccc21
InChIInChI=1S/C31H44O3/c1-6-10-14-24(8-3)21-33-31(34-22-25(9-4)15-11-7-2)28-17-13-12-16-26(28)30(32)27-20-23(5)18-19-29(27)31/h12-13,16-20,24-25H,6-11,14-15,21-22H2,1-5H3
InChIKeyAABHCGHFYUEMPG-UHFFFAOYSA-N
MW464.69 g/mol
LogP8.21
Rot. Bonds14

About 10,10-bis(2-ethylhexoxy)-2-methylanthracen-9-one

10,10-bis(2-ethylhexoxy)-2-methylanthracen-9-one (PubChem CID 156632293) has the molecular formula C31H44O3 and a molecular weight of 464.69 g/mol. Its IUPAC name is 10,10-bis(2-ethylhexoxy)-2-methylanthracen-9-one.

Molecular Properties

Compound Name10,10-bis(2-ethylhexoxy)-2-methylanthracen-9-one
PubChem CID156632293
Molecular FormulaC31H44O3
Molecular Weight464.69 g/mol
Exact Mass464.33
IUPAC Name10,10-bis(2-ethylhexoxy)-2-methylanthracen-9-one
SMILESCCCCC(CC)COC1(OCC(CC)CCCC)c2ccccc2C(=O)c2cc(C)ccc21
InChIInChI=1S/C31H44O3/c1-6-10-14-24(8-3)21-33-31(34-22-25(9-4)15-11-7-2)28-17-13-12-16-26(28)30(32)27-20-23(5)18-19-29(27)31/h12-13,16-20,24-25H,6-11,14-15,21-22H2,1-5H3
InChIKeyAABHCGHFYUEMPG-UHFFFAOYSA-N
XLogP8.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-ethoxy-10-hydroperoxy-2-methylanthracen-9-one
CID 156632250
methyl 2-(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl)oxyacetate
CID 156632186
(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl) 2-methylpropyl carbonate
CID 156632254
10-butoxy-10-hydroperoxy-2-pentylanthracen-9-one
CID 156632281
2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methylfluoren-9-one
CID 20751967
2-ethylhexyl 1-amino-4-(4-methylphenyl)sulfanyl-9,10-dioxoanthracene-2-carboxylate
CID 90068738
[10-(2-ethylhexoxycarbonyloxy)-2,6-dimethylanthracen-9-yl] 2-ethylhexyl carbonate
CID 135239787
2-ethylhexyl 5-(9,10-dioxoanthracen-2-yl)-5-methylhexanoate
CID 54150955
2-(2-ethylhexoxy)-4-methylaniline
CID 63404064
ethane;pentane;spiro[anthracene-10,9'-fluorene]-9-one
CID 145141173
2-ethylhexyl (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 18683943
ethyl (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) carbonate
CID 156632096

Frequently Asked Questions

What is the IUPAC name of 10,10-bis(2-ethylhexoxy)-2-methylanthracen-9-one?
The IUPAC name of 10,10-bis(2-ethylhexoxy)-2-methylanthracen-9-one (CID 156632293) is 10,10-bis(2-ethylhexoxy)-2-methylanthracen-9-one.
What is the SMILES notation for 10,10-bis(2-ethylhexoxy)-2-methylanthracen-9-one?
The canonical SMILES for 10,10-bis(2-ethylhexoxy)-2-methylanthracen-9-one is CCCCC(CC)COC1(OCC(CC)CCCC)c2ccccc2C(=O)c2cc(C)ccc21.
What is the InChIKey of 10,10-bis(2-ethylhexoxy)-2-methylanthracen-9-one?
The InChIKey is AABHCGHFYUEMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O3/c1-6-10-14-24(8-3)21-33-31(34-22-25(9-4)15-11-7-2)28-17-13-12-16-26(28)30(32)27-20-23(5)18-19-29(27)31/h12-13,16-20,24-25H,6-11,14-15,21-22H2,1-5H3.
What are the key properties of 10,10-bis(2-ethylhexoxy)-2-methylanthracen-9-one?
10,10-bis(2-ethylhexoxy)-2-methylanthracen-9-one has a molecular weight of 464.69 g/mol, XLogP of 8.21, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-bis(2-ethylhexoxy)-2-methylanthracen-9-one is sourced from PubChem (CID 156632293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).