2-(8-ethyl-3,7,8-trimethyldecan-3-yl)-6-(3,7,8,8-tetramethyldecan-3-yl)anthracene-9,10-dione

C43H66O2 — CID 123923841

IUPAC2-(8-ethyl-3,7,8-trimethyldecan-3-yl)-6-(3,7,8,8-tetramethyldecan-3-yl)anthracene-9,10-dione
SMILESCCC(C)(CCCC(C)C(C)(C)CC)c1ccc2c(c1)C(=O)c1ccc(C(C)(CC)CCCC(C)C(C)(CC)CC)cc1C2=O
InChIInChI=1S/C43H66O2/c1-13-40(8,9)30(6)20-18-26-42(11,16-4)32-22-24-34-36(28-32)38(44)35-25-23-33(29-37(35)39(34)45)43(12,17-5)27-19-21-31(7)41(10,14-2)15-3/h22-25,28-31H,13-21,26-27H2,1-12H3
InChIKeyHPERVZAYWVWKMV-UHFFFAOYSA-N
MW615.00 g/mol
LogP12.67
Rot. Bonds17

About 2-(8-ethyl-3,7,8-trimethyldecan-3-yl)-6-(3,7,8,8-tetramethyldecan-3-yl)anthracene-9,10-dione

2-(8-ethyl-3,7,8-trimethyldecan-3-yl)-6-(3,7,8,8-tetramethyldecan-3-yl)anthracene-9,10-dione (PubChem CID 123923841) has the molecular formula C43H66O2 and a molecular weight of 615.00 g/mol. Its IUPAC name is 2-(8-ethyl-3,7,8-trimethyldecan-3-yl)-6-(3,7,8,8-tetramethyldecan-3-yl)anthracene-9,10-dione.

Molecular Properties

Compound Name2-(8-ethyl-3,7,8-trimethyldecan-3-yl)-6-(3,7,8,8-tetramethyldecan-3-yl)anthracene-9,10-dione
PubChem CID123923841
Molecular FormulaC43H66O2
Molecular Weight615.00 g/mol
Exact Mass614.51
IUPAC Name2-(8-ethyl-3,7,8-trimethyldecan-3-yl)-6-(3,7,8,8-tetramethyldecan-3-yl)anthracene-9,10-dione
SMILESCCC(C)(CCCC(C)C(C)(C)CC)c1ccc2c(c1)C(=O)c1ccc(C(C)(CC)CCCC(C)C(C)(CC)CC)cc1C2=O
InChIInChI=1S/C43H66O2/c1-13-40(8,9)30(6)20-18-26-42(11,16-4)32-22-24-34-36(28-32)38(44)35-25-23-33(29-37(35)39(34)45)43(12,17-5)27-19-21-31(7)41(10,14-2)15-3/h22-25,28-31H,13-21,26-27H2,1-12H3
InChIKeyHPERVZAYWVWKMV-UHFFFAOYSA-N
XLogP12.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.00
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,7,8,8-tetramethylnonan-3-yl)-6-(4,8,9,9-tetramethylundecan-4-yl)anthracene-9,10-dione
CID 123617021
2,7-bis(3,7-dimethyloctan-3-yl)fluoren-9-one
CID 90054682
2-(2,6,7,7-tetramethylnonan-2-yl)-7-(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione
CID 123933653
2,7-bis(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione
CID 134297768
butyl 7-(9,10-dioxoanthracen-2-yl)-3,7-dimethyloctanoate
CID 19854016
2-ethylhexyl 5-(9,10-dioxoanthracen-2-yl)-5-methylhexanoate
CID 54150955
ethane;2-(3,4,4,8,9,9-hexamethyldecyl)-3-methylnaphthalene-1,4-dione
CID 142867631
8-ethyl-2,7,8-trimethyldecane
CID 90813779
hexyl 5-(7-tert-butyl-9,10-dioxoanthracen-2-yl)-5-methylhexanoate
CID 19854084
cyclohexyl 5-[7-(6-cyclohexyloxy-2-methyl-6-oxohexan-2-yl)-9,10-dioxoanthracen-2-yl]-5-methylhexanoate
CID 19853938
2-(9,10-dioxoanthracen-2-yl)-3-hydroxy-2-(hydroxymethyl)propanoic acid
CID 130294759
2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoic acid
CID 143753089

Frequently Asked Questions

What is the IUPAC name of 2-(8-ethyl-3,7,8-trimethyldecan-3-yl)-6-(3,7,8,8-tetramethyldecan-3-yl)anthracene-9,10-dione?
The IUPAC name of 2-(8-ethyl-3,7,8-trimethyldecan-3-yl)-6-(3,7,8,8-tetramethyldecan-3-yl)anthracene-9,10-dione (CID 123923841) is 2-(8-ethyl-3,7,8-trimethyldecan-3-yl)-6-(3,7,8,8-tetramethyldecan-3-yl)anthracene-9,10-dione.
What is the SMILES notation for 2-(8-ethyl-3,7,8-trimethyldecan-3-yl)-6-(3,7,8,8-tetramethyldecan-3-yl)anthracene-9,10-dione?
The canonical SMILES for 2-(8-ethyl-3,7,8-trimethyldecan-3-yl)-6-(3,7,8,8-tetramethyldecan-3-yl)anthracene-9,10-dione is CCC(C)(CCCC(C)C(C)(C)CC)c1ccc2c(c1)C(=O)c1ccc(C(C)(CC)CCCC(C)C(C)(CC)CC)cc1C2=O.
What is the InChIKey of 2-(8-ethyl-3,7,8-trimethyldecan-3-yl)-6-(3,7,8,8-tetramethyldecan-3-yl)anthracene-9,10-dione?
The InChIKey is HPERVZAYWVWKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H66O2/c1-13-40(8,9)30(6)20-18-26-42(11,16-4)32-22-24-34-36(28-32)38(44)35-25-23-33(29-37(35)39(34)45)43(12,17-5)27-19-21-31(7)41(10,14-2)15-3/h22-25,28-31H,13-21,26-27H2,1-12H3.
What are the key properties of 2-(8-ethyl-3,7,8-trimethyldecan-3-yl)-6-(3,7,8,8-tetramethyldecan-3-yl)anthracene-9,10-dione?
2-(8-ethyl-3,7,8-trimethyldecan-3-yl)-6-(3,7,8,8-tetramethyldecan-3-yl)anthracene-9,10-dione has a molecular weight of 615.00 g/mol, XLogP of 12.67, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-ethyl-3,7,8-trimethyldecan-3-yl)-6-(3,7,8,8-tetramethyldecan-3-yl)anthracene-9,10-dione is sourced from PubChem (CID 123923841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).