2-ethylhexyl 5-(9,10-dioxoanthracen-2-yl)-5-methylhexanoate

C29H36O4 — CID 54150955

IUPAC2-ethylhexyl 5-(9,10-dioxoanthracen-2-yl)-5-methylhexanoate
SMILESCCCCC(CC)COC(=O)CCCC(C)(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C29H36O4/c1-5-7-11-20(6-2)19-33-26(30)14-10-17-29(3,4)21-15-16-24-25(18-21)28(32)23-13-9-8-12-22(23)27(24)31/h8-9,12-13,15-16,18,20H,5-7,10-11,14,17,19H2,1-4H3
InChIKeyOHRYFURJBRXYAU-UHFFFAOYSA-N
MW448.60 g/mol
LogP6.67
Rot. Bonds11

About 2-ethylhexyl 5-(9,10-dioxoanthracen-2-yl)-5-methylhexanoate

2-ethylhexyl 5-(9,10-dioxoanthracen-2-yl)-5-methylhexanoate (PubChem CID 54150955) has the molecular formula C29H36O4 and a molecular weight of 448.60 g/mol. Its IUPAC name is 2-ethylhexyl 5-(9,10-dioxoanthracen-2-yl)-5-methylhexanoate.

Molecular Properties

Compound Name2-ethylhexyl 5-(9,10-dioxoanthracen-2-yl)-5-methylhexanoate
PubChem CID54150955
Molecular FormulaC29H36O4
Molecular Weight448.60 g/mol
Exact Mass448.26
IUPAC Name2-ethylhexyl 5-(9,10-dioxoanthracen-2-yl)-5-methylhexanoate
SMILESCCCCC(CC)COC(=O)CCCC(C)(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C29H36O4/c1-5-7-11-20(6-2)19-33-26(30)14-10-17-29(3,4)21-15-16-24-25(18-21)28(32)23-13-9-8-12-22(23)27(24)31/h8-9,12-13,15-16,18,20H,5-7,10-11,14,17,19H2,1-4H3
InChIKeyOHRYFURJBRXYAU-UHFFFAOYSA-N
XLogP6.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

butyl 7-(9,10-dioxoanthracen-2-yl)-3,7-dimethyloctanoate
CID 19854016
hexyl 5-(7-tert-butyl-9,10-dioxoanthracen-2-yl)-5-methylhexanoate
CID 19854084
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
bis(2-ethylhexyl) 2-benzylhexanedioate
CID 140633299
10-O-(2-ethylhexyl) 1-O-(2-phenylethyl) decanedioate
CID 118967604
2-ethylhexyl 3-(2-methylanilino)propanoate
CID 15918765
2-ethylhexyl 11-(2-hydroxyphenyl)octadecanoate
CID 101311417
2-ethylhexyl 12-(2-hydroxyphenyl)octadecanoate
CID 101311418
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
copper(1+);3-(2-ethylhexoxy)-3-oxopropane-1-thiolate
CID 19918707
2-ethylhexyl 5-methylhexanoate
CID 129117635

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 5-(9,10-dioxoanthracen-2-yl)-5-methylhexanoate?
The IUPAC name of 2-ethylhexyl 5-(9,10-dioxoanthracen-2-yl)-5-methylhexanoate (CID 54150955) is 2-ethylhexyl 5-(9,10-dioxoanthracen-2-yl)-5-methylhexanoate.
What is the SMILES notation for 2-ethylhexyl 5-(9,10-dioxoanthracen-2-yl)-5-methylhexanoate?
The canonical SMILES for 2-ethylhexyl 5-(9,10-dioxoanthracen-2-yl)-5-methylhexanoate is CCCCC(CC)COC(=O)CCCC(C)(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-ethylhexyl 5-(9,10-dioxoanthracen-2-yl)-5-methylhexanoate?
The InChIKey is OHRYFURJBRXYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O4/c1-5-7-11-20(6-2)19-33-26(30)14-10-17-29(3,4)21-15-16-24-25(18-21)28(32)23-13-9-8-12-22(23)27(24)31/h8-9,12-13,15-16,18,20H,5-7,10-11,14,17,19H2,1-4H3.
What are the key properties of 2-ethylhexyl 5-(9,10-dioxoanthracen-2-yl)-5-methylhexanoate?
2-ethylhexyl 5-(9,10-dioxoanthracen-2-yl)-5-methylhexanoate has a molecular weight of 448.60 g/mol, XLogP of 6.67, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 5-(9,10-dioxoanthracen-2-yl)-5-methylhexanoate is sourced from PubChem (CID 54150955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).