2-acetyl-7,9-diethyl-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione

C30H38O3 — CID 118015809

IUPAC2-acetyl-7,9-diethyl-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione
SMILESCCc1cc(CC)c2c(c1C)C(=O)C1=C(C)C3(C)C(=O)C(C(C)=O)=C(C)CC3(C)CC1(C)C2
InChIInChI=1S/C30H38O3/c1-10-20-12-21(11-2)22-14-28(7)15-29(8)13-16(3)23(19(6)31)27(33)30(29,9)18(5)25(28)26(32)24(22)17(20)4/h12H,10-11,13-15H2,1-9H3
InChIKeyOZGLFGJANHUWFW-UHFFFAOYSA-N
MW446.63 g/mol
LogP6.48
Rot. Bonds3

About 2-acetyl-7,9-diethyl-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione

2-acetyl-7,9-diethyl-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione (PubChem CID 118015809) has the molecular formula C30H38O3 and a molecular weight of 446.63 g/mol. Its IUPAC name is 2-acetyl-7,9-diethyl-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione.

Molecular Properties

Compound Name2-acetyl-7,9-diethyl-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione
PubChem CID118015809
Molecular FormulaC30H38O3
Molecular Weight446.63 g/mol
Exact Mass446.28
IUPAC Name2-acetyl-7,9-diethyl-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione
SMILESCCc1cc(CC)c2c(c1C)C(=O)C1=C(C)C3(C)C(=O)C(C(C)=O)=C(C)CC3(C)CC1(C)C2
InChIInChI=1S/C30H38O3/c1-10-20-12-21(11-2)22-14-28(7)15-29(8)13-16(3)23(19(6)31)27(33)30(29,9)18(5)25(28)26(32)24(22)17(20)4/h12H,10-11,13-15H2,1-9H3
InChIKeyOZGLFGJANHUWFW-UHFFFAOYSA-N
XLogP6.48
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-7,9-diethyl-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione?
The IUPAC name of 2-acetyl-7,9-diethyl-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione (CID 118015809) is 2-acetyl-7,9-diethyl-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione.
What is the SMILES notation for 2-acetyl-7,9-diethyl-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione?
The canonical SMILES for 2-acetyl-7,9-diethyl-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione is CCc1cc(CC)c2c(c1C)C(=O)C1=C(C)C3(C)C(=O)C(C(C)=O)=C(C)CC3(C)CC1(C)C2.
What is the InChIKey of 2-acetyl-7,9-diethyl-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione?
The InChIKey is OZGLFGJANHUWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O3/c1-10-20-12-21(11-2)22-14-28(7)15-29(8)13-16(3)23(19(6)31)27(33)30(29,9)18(5)25(28)26(32)24(22)17(20)4/h12H,10-11,13-15H2,1-9H3.
What are the key properties of 2-acetyl-7,9-diethyl-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione?
2-acetyl-7,9-diethyl-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione has a molecular weight of 446.63 g/mol, XLogP of 6.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-7,9-diethyl-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione is sourced from PubChem (CID 118015809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).