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

C38H46O3 — CID 118015942

IUPAC2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-9-(3-propylphenyl)-5,6-dihydro-4H-tetracene-1,11-dione
SMILESCCCc1cccc(-c2cc(C(C)C)c3c(c2C)C(=O)C2=C(C)C4(C)C(=O)C(C(C)=O)=C(C)CC4(C)CC2(C)C3)c1
InChIInChI=1S/C38H46O3/c1-11-13-26-14-12-15-27(16-26)29-17-28(21(2)3)30-19-36(8)20-37(9)18-22(4)31(25(7)39)35(41)38(37,10)24(6)33(36)34(40)32(30)23(29)5/h12,14-17,21H,11,13,18-20H2,1-10H3
InChIKeyKNGATONWKCBHIJ-UHFFFAOYSA-N
MW550.78 g/mol
LogP9.09
Rot. Bonds5

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

2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-9-(3-propylphenyl)-5,6-dihydro-4H-tetracene-1,11-dione (PubChem CID 118015942) 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-propan-2-yl-9-(3-propylphenyl)-5,6-dihydro-4H-tetracene-1,11-dione.

Molecular Properties

Compound Name2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-9-(3-propylphenyl)-5,6-dihydro-4H-tetracene-1,11-dione
PubChem CID118015942
Molecular FormulaC38H46O3
Molecular Weight550.78 g/mol
Exact Mass550.34
IUPAC Name2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-9-(3-propylphenyl)-5,6-dihydro-4H-tetracene-1,11-dione
SMILESCCCc1cccc(-c2cc(C(C)C)c3c(c2C)C(=O)C2=C(C)C4(C)C(=O)C(C(C)=O)=C(C)CC4(C)CC2(C)C3)c1
InChIInChI=1S/C38H46O3/c1-11-13-26-14-12-15-27(16-26)29-17-28(21(2)3)30-19-36(8)20-37(9)18-22(4)31(25(7)39)35(41)38(37,10)24(6)33(36)34(40)32(30)23(29)5/h12,14-17,21H,11,13,18-20H2,1-10H3
InChIKeyKNGATONWKCBHIJ-UHFFFAOYSA-N
XLogP9.09
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.78
LogP ≤ 59.09
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-propan-2-yl-9-(3-propylphenyl)-5,6-dihydro-4H-tetracene-1,11-dione?
The IUPAC name of 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-9-(3-propylphenyl)-5,6-dihydro-4H-tetracene-1,11-dione (CID 118015942) is 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-9-(3-propylphenyl)-5,6-dihydro-4H-tetracene-1,11-dione.
What is the SMILES notation for 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-9-(3-propylphenyl)-5,6-dihydro-4H-tetracene-1,11-dione?
The canonical SMILES for 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-9-(3-propylphenyl)-5,6-dihydro-4H-tetracene-1,11-dione is CCCc1cccc(-c2cc(C(C)C)c3c(c2C)C(=O)C2=C(C)C4(C)C(=O)C(C(C)=O)=C(C)CC4(C)CC2(C)C3)c1.
What is the InChIKey of 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-9-(3-propylphenyl)-5,6-dihydro-4H-tetracene-1,11-dione?
The InChIKey is KNGATONWKCBHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46O3/c1-11-13-26-14-12-15-27(16-26)29-17-28(21(2)3)30-19-36(8)20-37(9)18-22(4)31(25(7)39)35(41)38(37,10)24(6)33(36)34(40)32(30)23(29)5/h12,14-17,21H,11,13,18-20H2,1-10H3.
What are the key properties of 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-9-(3-propylphenyl)-5,6-dihydro-4H-tetracene-1,11-dione?
2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-9-(3-propylphenyl)-5,6-dihydro-4H-tetracene-1,11-dione has a molecular weight of 550.78 g/mol, XLogP of 9.09, 5 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-propan-2-yl-9-(3-propylphenyl)-5,6-dihydro-4H-tetracene-1,11-dione is sourced from PubChem (CID 118015942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).