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

C36H40O4 — CID 118015837

IUPAC2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(3-oxobutyl)-7-phenyl-5,6-dihydro-4H-tetracene-1,11-dione
SMILESCC(=O)CCc1cc(-c2ccccc2)c2c(c1C)C(=O)C1=C(C)C3(C)C(=O)C(C(C)=O)=C(C)CC3(C)CC1(C)C2
InChIInChI=1S/C36H40O4/c1-20-17-35(7)19-34(6)18-28-27(25-12-10-9-11-13-25)16-26(15-14-21(2)37)22(3)30(28)32(39)31(34)23(4)36(35,8)33(40)29(20)24(5)38/h9-13,16H,14-15,17-19H2,1-8H3
InChIKeyDCBYVEBUHQBDMH-UHFFFAOYSA-N
MW536.71 g/mol
LogP7.54
Rot. Bonds5

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

2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(3-oxobutyl)-7-phenyl-5,6-dihydro-4H-tetracene-1,11-dione (PubChem CID 118015837) has the molecular formula C36H40O4 and a molecular weight of 536.71 g/mol. Its IUPAC name is 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(3-oxobutyl)-7-phenyl-5,6-dihydro-4H-tetracene-1,11-dione.

Molecular Properties

Compound Name2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(3-oxobutyl)-7-phenyl-5,6-dihydro-4H-tetracene-1,11-dione
PubChem CID118015837
Molecular FormulaC36H40O4
Molecular Weight536.71 g/mol
Exact Mass536.29
IUPAC Name2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(3-oxobutyl)-7-phenyl-5,6-dihydro-4H-tetracene-1,11-dione
SMILESCC(=O)CCc1cc(-c2ccccc2)c2c(c1C)C(=O)C1=C(C)C3(C)C(=O)C(C(C)=O)=C(C)CC3(C)CC1(C)C2
InChIInChI=1S/C36H40O4/c1-20-17-35(7)19-34(6)18-28-27(25-12-10-9-11-13-25)16-26(15-14-21(2)37)22(3)30(28)32(39)31(34)23(4)36(35,8)33(40)29(20)24(5)38/h9-13,16H,14-15,17-19H2,1-8H3
InChIKeyDCBYVEBUHQBDMH-UHFFFAOYSA-N
XLogP7.54
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-3,4a,5a,10,12,12a-hexamethyl-9-(3-oxobutyl)-7-phenyl-5,6-dihydro-4H-tetracene-1,11-dione?
The IUPAC name of 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(3-oxobutyl)-7-phenyl-5,6-dihydro-4H-tetracene-1,11-dione (CID 118015837) is 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(3-oxobutyl)-7-phenyl-5,6-dihydro-4H-tetracene-1,11-dione.
What is the SMILES notation for 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(3-oxobutyl)-7-phenyl-5,6-dihydro-4H-tetracene-1,11-dione?
The canonical SMILES for 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(3-oxobutyl)-7-phenyl-5,6-dihydro-4H-tetracene-1,11-dione is CC(=O)CCc1cc(-c2ccccc2)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-3,4a,5a,10,12,12a-hexamethyl-9-(3-oxobutyl)-7-phenyl-5,6-dihydro-4H-tetracene-1,11-dione?
The InChIKey is DCBYVEBUHQBDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40O4/c1-20-17-35(7)19-34(6)18-28-27(25-12-10-9-11-13-25)16-26(15-14-21(2)37)22(3)30(28)32(39)31(34)23(4)36(35,8)33(40)29(20)24(5)38/h9-13,16H,14-15,17-19H2,1-8H3.
What are the key properties of 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(3-oxobutyl)-7-phenyl-5,6-dihydro-4H-tetracene-1,11-dione?
2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(3-oxobutyl)-7-phenyl-5,6-dihydro-4H-tetracene-1,11-dione has a molecular weight of 536.71 g/mol, XLogP of 7.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(3-oxobutyl)-7-phenyl-5,6-dihydro-4H-tetracene-1,11-dione is sourced from PubChem (CID 118015837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).