(10-butoxycarbonyloxy-2,6-diethylanthracen-9-yl) butyl carbonate

C28H34O6 — CID 135239666

IUPAC(10-butoxycarbonyloxy-2,6-diethylanthracen-9-yl) butyl carbonate
SMILESCCCCOC(=O)Oc1c2ccc(CC)cc2c(OC(=O)OCCCC)c2ccc(CC)cc12
InChIInChI=1S/C28H34O6/c1-5-9-15-31-27(29)33-25-21-13-11-20(8-4)18-24(21)26(34-28(30)32-16-10-6-2)22-14-12-19(7-3)17-23(22)25/h11-14,17-18H,5-10,15-16H2,1-4H3
InChIKeyDZIIIOIUDDUCEM-UHFFFAOYSA-N
MW466.57 g/mol
LogP7.75
Rot. Bonds10

About (10-butoxycarbonyloxy-2,6-diethylanthracen-9-yl) butyl carbonate

(10-butoxycarbonyloxy-2,6-diethylanthracen-9-yl) butyl carbonate (PubChem CID 135239666) has the molecular formula C28H34O6 and a molecular weight of 466.57 g/mol. Its IUPAC name is (10-butoxycarbonyloxy-2,6-diethylanthracen-9-yl) butyl carbonate.

Molecular Properties

Compound Name(10-butoxycarbonyloxy-2,6-diethylanthracen-9-yl) butyl carbonate
PubChem CID135239666
Molecular FormulaC28H34O6
Molecular Weight466.57 g/mol
Exact Mass466.24
IUPAC Name(10-butoxycarbonyloxy-2,6-diethylanthracen-9-yl) butyl carbonate
SMILESCCCCOC(=O)Oc1c2ccc(CC)cc2c(OC(=O)OCCCC)c2ccc(CC)cc12
InChIInChI=1S/C28H34O6/c1-5-9-15-31-27(29)33-25-21-13-11-20(8-4)18-24(21)26(34-28(30)32-16-10-6-2)22-14-12-19(7-3)17-23(22)25/h11-14,17-18H,5-10,15-16H2,1-4H3
InChIKeyDZIIIOIUDDUCEM-UHFFFAOYSA-N
XLogP7.75
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2,7-diethyl-10-(2-ethylhexoxycarbonyloxy)anthracen-9-yl] 2-ethylhexyl carbonate
CID 135239718
butyl (4-decylphenyl) carbonate
CID 118690266
(4-butoxycarbonyloxy-2,3-diphenoxynaphthalen-1-yl) butyl carbonate
CID 19886882
(4-decylphenyl) heptyl carbonate
CID 118690290
2-ethyl-9,10-di(nonoxy)anthracene
CID 139930282
[5-(6-butoxycarbonyloxy-2-hydroxynaphthalen-1-yl)-6-hydroxynaphthalen-2-yl] butyl carbonate
CID 118121817
butyl (2S)-2-(4-ethylphenoxy)propanoate
CID 71346852
(4-nonylphenyl) 4-octoxycarbonyloxybenzoate
CID 14298165
(4-butylphenyl) 4-phenylbutyl carbonate
CID 118690278
(1,5-diethyl-10-hexoxycarbonyloxyanthracen-9-yl) hexyl carbonate
CID 135239670
[10-(2-ethylhexoxycarbonyloxy)-2,6-dimethylanthracen-9-yl] 2-ethylhexyl carbonate
CID 135239787
4-amino-2-butoxycarbonyloxy-3-methylbenzoic acid
CID 139745157

Frequently Asked Questions

What is the IUPAC name of (10-butoxycarbonyloxy-2,6-diethylanthracen-9-yl) butyl carbonate?
The IUPAC name of (10-butoxycarbonyloxy-2,6-diethylanthracen-9-yl) butyl carbonate (CID 135239666) is (10-butoxycarbonyloxy-2,6-diethylanthracen-9-yl) butyl carbonate.
What is the SMILES notation for (10-butoxycarbonyloxy-2,6-diethylanthracen-9-yl) butyl carbonate?
The canonical SMILES for (10-butoxycarbonyloxy-2,6-diethylanthracen-9-yl) butyl carbonate is CCCCOC(=O)Oc1c2ccc(CC)cc2c(OC(=O)OCCCC)c2ccc(CC)cc12.
What is the InChIKey of (10-butoxycarbonyloxy-2,6-diethylanthracen-9-yl) butyl carbonate?
The InChIKey is DZIIIOIUDDUCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O6/c1-5-9-15-31-27(29)33-25-21-13-11-20(8-4)18-24(21)26(34-28(30)32-16-10-6-2)22-14-12-19(7-3)17-23(22)25/h11-14,17-18H,5-10,15-16H2,1-4H3.
What are the key properties of (10-butoxycarbonyloxy-2,6-diethylanthracen-9-yl) butyl carbonate?
(10-butoxycarbonyloxy-2,6-diethylanthracen-9-yl) butyl carbonate has a molecular weight of 466.57 g/mol, XLogP of 7.75, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10-butoxycarbonyloxy-2,6-diethylanthracen-9-yl) butyl carbonate is sourced from PubChem (CID 135239666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).