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

C38H46O3 — CID 118015720

IUPAC2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[4-(2-methylpentyl)phenyl]-5,6-dihydro-4H-tetracene-1,11-dione
SMILESCCCC(C)Cc1ccc(-c2ccc(C)c3c2CC2(C)CC4(C)CC(C)=C(C(C)=O)C(=O)C4(C)C(C)=C2C3=O)cc1
InChIInChI=1S/C38H46O3/c1-10-11-22(2)18-27-13-15-28(16-14-27)29-17-12-23(3)32-30(29)20-36(7)21-37(8)19-24(4)31(26(6)39)35(41)38(37,9)25(5)33(36)34(32)40/h12-17,22H,10-11,18-21H2,1-9H3
InChIKeyIQYHTQCMHNNMLS-UHFFFAOYSA-N
MW550.78 g/mol
LogP9.00
Rot. Bonds6

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

2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[4-(2-methylpentyl)phenyl]-5,6-dihydro-4H-tetracene-1,11-dione (PubChem CID 118015720) has the molecular formula C38H46O3 and a molecular weight of 550.78 g/mol. Its IUPAC name is 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[4-(2-methylpentyl)phenyl]-5,6-dihydro-4H-tetracene-1,11-dione.

Molecular Properties

Compound Name2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[4-(2-methylpentyl)phenyl]-5,6-dihydro-4H-tetracene-1,11-dione
PubChem CID118015720
Molecular FormulaC38H46O3
Molecular Weight550.78 g/mol
Exact Mass550.34
IUPAC Name2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[4-(2-methylpentyl)phenyl]-5,6-dihydro-4H-tetracene-1,11-dione
SMILESCCCC(C)Cc1ccc(-c2ccc(C)c3c2CC2(C)CC4(C)CC(C)=C(C(C)=O)C(=O)C4(C)C(C)=C2C3=O)cc1
InChIInChI=1S/C38H46O3/c1-10-11-22(2)18-27-13-15-28(16-14-27)29-17-12-23(3)32-30(29)20-36(7)21-37(8)19-24(4)31(26(6)39)35(41)38(37,9)25(5)33(36)34(32)40/h12-17,22H,10-11,18-21H2,1-9H3
InChIKeyIQYHTQCMHNNMLS-UHFFFAOYSA-N
XLogP9.00
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.78
LogP ≤ 59.00
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-3,4a,5a,10,12,12a-hexamethyl-7-[4-(2-methylpentyl)phenyl]-5,6-dihydro-4H-tetracene-1,11-dione?
The IUPAC name of 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[4-(2-methylpentyl)phenyl]-5,6-dihydro-4H-tetracene-1,11-dione (CID 118015720) is 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[4-(2-methylpentyl)phenyl]-5,6-dihydro-4H-tetracene-1,11-dione.
What is the SMILES notation for 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[4-(2-methylpentyl)phenyl]-5,6-dihydro-4H-tetracene-1,11-dione?
The canonical SMILES for 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[4-(2-methylpentyl)phenyl]-5,6-dihydro-4H-tetracene-1,11-dione is CCCC(C)Cc1ccc(-c2ccc(C)c3c2CC2(C)CC4(C)CC(C)=C(C(C)=O)C(=O)C4(C)C(C)=C2C3=O)cc1.
What is the InChIKey of 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[4-(2-methylpentyl)phenyl]-5,6-dihydro-4H-tetracene-1,11-dione?
The InChIKey is IQYHTQCMHNNMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46O3/c1-10-11-22(2)18-27-13-15-28(16-14-27)29-17-12-23(3)32-30(29)20-36(7)21-37(8)19-24(4)31(26(6)39)35(41)38(37,9)25(5)33(36)34(32)40/h12-17,22H,10-11,18-21H2,1-9H3.
What are the key properties of 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[4-(2-methylpentyl)phenyl]-5,6-dihydro-4H-tetracene-1,11-dione?
2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[4-(2-methylpentyl)phenyl]-5,6-dihydro-4H-tetracene-1,11-dione has a molecular weight of 550.78 g/mol, XLogP of 9.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[4-(2-methylpentyl)phenyl]-5,6-dihydro-4H-tetracene-1,11-dione is sourced from PubChem (CID 118015720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).