[2,7-diethyl-10-(2-ethylhexoxycarbonyloxy)anthracen-9-yl] 2-ethylhexyl carbonate

C36H50O6 — CID 135239718

IUPAC[2,7-diethyl-10-(2-ethylhexoxycarbonyloxy)anthracen-9-yl] 2-ethylhexyl carbonate
SMILESCCCCC(CC)COC(=O)Oc1c2ccc(CC)cc2c(OC(=O)OCC(CC)CCCC)c2cc(CC)ccc12
InChIInChI=1S/C36H50O6/c1-7-13-15-27(11-5)23-39-35(37)41-33-29-19-17-25(9-3)21-31(29)34(32-22-26(10-4)18-20-30(32)33)42-36(38)40-24-28(12-6)16-14-8-2/h17-22,27-28H,7-16,23-24H2,1-6H3
InChIKeyOMZDOZHLIWWMKA-UHFFFAOYSA-N
MW578.79 g/mol
LogP10.58
Rot. Bonds16

About [2,7-diethyl-10-(2-ethylhexoxycarbonyloxy)anthracen-9-yl] 2-ethylhexyl carbonate

[2,7-diethyl-10-(2-ethylhexoxycarbonyloxy)anthracen-9-yl] 2-ethylhexyl carbonate (PubChem CID 135239718) has the molecular formula C36H50O6 and a molecular weight of 578.79 g/mol. Its IUPAC name is [2,7-diethyl-10-(2-ethylhexoxycarbonyloxy)anthracen-9-yl] 2-ethylhexyl carbonate.

Molecular Properties

Compound Name[2,7-diethyl-10-(2-ethylhexoxycarbonyloxy)anthracen-9-yl] 2-ethylhexyl carbonate
PubChem CID135239718
Molecular FormulaC36H50O6
Molecular Weight578.79 g/mol
Exact Mass578.36
IUPAC Name[2,7-diethyl-10-(2-ethylhexoxycarbonyloxy)anthracen-9-yl] 2-ethylhexyl carbonate
SMILESCCCCC(CC)COC(=O)Oc1c2ccc(CC)cc2c(OC(=O)OCC(CC)CCCC)c2cc(CC)ccc12
InChIInChI=1S/C36H50O6/c1-7-13-15-27(11-5)23-39-35(37)41-33-29-19-17-25(9-3)21-31(29)34(32-22-26(10-4)18-20-30(32)33)42-36(38)40-24-28(12-6)16-14-8-2/h17-22,27-28H,7-16,23-24H2,1-6H3
InChIKeyOMZDOZHLIWWMKA-UHFFFAOYSA-N
XLogP10.58
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.79
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[10-(2-ethylhexoxycarbonyloxy)-2,6-dimethylanthracen-9-yl] 2-ethylhexyl carbonate
CID 135239787
(10-butoxycarbonyloxy-2,6-diethylanthracen-9-yl) butyl carbonate
CID 135239666
bis[(2S)-2-ethylhexyl] furan-2,5-dicarboxylate
CID 137368086
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
[10-(2-ethylhexoxycarbonyloxy)-2-methyl-1,4-dihydroanthracen-9-yl] 2-ethylhexyl carbonate
CID 153323271
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
ethyl 2-ethylhexyl carbonate
CID 54194012
1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
CID 42580152
[6-chloro-2,3-dimethoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate
CID 19886723
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675
bis(2-ethylhexyl) 5-sulfanylbenzene-1,3-dicarboxylate
CID 20610367
2-ethylhexyl 4-fluorobenzoate
CID 579252

Frequently Asked Questions

What is the IUPAC name of [2,7-diethyl-10-(2-ethylhexoxycarbonyloxy)anthracen-9-yl] 2-ethylhexyl carbonate?
The IUPAC name of [2,7-diethyl-10-(2-ethylhexoxycarbonyloxy)anthracen-9-yl] 2-ethylhexyl carbonate (CID 135239718) is [2,7-diethyl-10-(2-ethylhexoxycarbonyloxy)anthracen-9-yl] 2-ethylhexyl carbonate.
What is the SMILES notation for [2,7-diethyl-10-(2-ethylhexoxycarbonyloxy)anthracen-9-yl] 2-ethylhexyl carbonate?
The canonical SMILES for [2,7-diethyl-10-(2-ethylhexoxycarbonyloxy)anthracen-9-yl] 2-ethylhexyl carbonate is CCCCC(CC)COC(=O)Oc1c2ccc(CC)cc2c(OC(=O)OCC(CC)CCCC)c2cc(CC)ccc12.
What is the InChIKey of [2,7-diethyl-10-(2-ethylhexoxycarbonyloxy)anthracen-9-yl] 2-ethylhexyl carbonate?
The InChIKey is OMZDOZHLIWWMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O6/c1-7-13-15-27(11-5)23-39-35(37)41-33-29-19-17-25(9-3)21-31(29)34(32-22-26(10-4)18-20-30(32)33)42-36(38)40-24-28(12-6)16-14-8-2/h17-22,27-28H,7-16,23-24H2,1-6H3.
What are the key properties of [2,7-diethyl-10-(2-ethylhexoxycarbonyloxy)anthracen-9-yl] 2-ethylhexyl carbonate?
[2,7-diethyl-10-(2-ethylhexoxycarbonyloxy)anthracen-9-yl] 2-ethylhexyl carbonate has a molecular weight of 578.79 g/mol, XLogP of 10.58, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,7-diethyl-10-(2-ethylhexoxycarbonyloxy)anthracen-9-yl] 2-ethylhexyl carbonate is sourced from PubChem (CID 135239718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).