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

C31H40O3 — CID 118015819

IUPAC2-acetyl-9-ethyl-3,4a,5a,10,12,12a-hexamethyl-7-propyl-5,6-dihydro-4H-tetracene-1,11-dione
SMILESCCCc1cc(CC)c(C)c2c1CC1(C)CC3(C)CC(C)=C(C(C)=O)C(=O)C3(C)C(C)=C1C2=O
InChIInChI=1S/C31H40O3/c1-10-12-22-13-21(11-2)18(4)25-23(22)15-29(7)16-30(8)14-17(3)24(20(6)32)28(34)31(30,9)19(5)26(29)27(25)33/h13H,10-12,14-16H2,1-9H3
InChIKeyKNVDMVUPEUSYKE-UHFFFAOYSA-N
MW460.66 g/mol
LogP6.87
Rot. Bonds4

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

2-acetyl-9-ethyl-3,4a,5a,10,12,12a-hexamethyl-7-propyl-5,6-dihydro-4H-tetracene-1,11-dione (PubChem CID 118015819) has the molecular formula C31H40O3 and a molecular weight of 460.66 g/mol. Its IUPAC name is 2-acetyl-9-ethyl-3,4a,5a,10,12,12a-hexamethyl-7-propyl-5,6-dihydro-4H-tetracene-1,11-dione.

Molecular Properties

Compound Name2-acetyl-9-ethyl-3,4a,5a,10,12,12a-hexamethyl-7-propyl-5,6-dihydro-4H-tetracene-1,11-dione
PubChem CID118015819
Molecular FormulaC31H40O3
Molecular Weight460.66 g/mol
Exact Mass460.30
IUPAC Name2-acetyl-9-ethyl-3,4a,5a,10,12,12a-hexamethyl-7-propyl-5,6-dihydro-4H-tetracene-1,11-dione
SMILESCCCc1cc(CC)c(C)c2c1CC1(C)CC3(C)CC(C)=C(C(C)=O)C(=O)C3(C)C(C)=C1C2=O
InChIInChI=1S/C31H40O3/c1-10-12-22-13-21(11-2)18(4)25-23(22)15-29(7)16-30(8)14-17(3)24(20(6)32)28(34)31(30,9)19(5)26(29)27(25)33/h13H,10-12,14-16H2,1-9H3
InChIKeyKNVDMVUPEUSYKE-UHFFFAOYSA-N
XLogP6.87
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 56.87
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-9-ethyl-3,4a,5a,10,12,12a-hexamethyl-7-propyl-5,6-dihydro-4H-tetracene-1,11-dione?
The IUPAC name of 2-acetyl-9-ethyl-3,4a,5a,10,12,12a-hexamethyl-7-propyl-5,6-dihydro-4H-tetracene-1,11-dione (CID 118015819) is 2-acetyl-9-ethyl-3,4a,5a,10,12,12a-hexamethyl-7-propyl-5,6-dihydro-4H-tetracene-1,11-dione.
What is the SMILES notation for 2-acetyl-9-ethyl-3,4a,5a,10,12,12a-hexamethyl-7-propyl-5,6-dihydro-4H-tetracene-1,11-dione?
The canonical SMILES for 2-acetyl-9-ethyl-3,4a,5a,10,12,12a-hexamethyl-7-propyl-5,6-dihydro-4H-tetracene-1,11-dione is CCCc1cc(CC)c(C)c2c1CC1(C)CC3(C)CC(C)=C(C(C)=O)C(=O)C3(C)C(C)=C1C2=O.
What is the InChIKey of 2-acetyl-9-ethyl-3,4a,5a,10,12,12a-hexamethyl-7-propyl-5,6-dihydro-4H-tetracene-1,11-dione?
The InChIKey is KNVDMVUPEUSYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O3/c1-10-12-22-13-21(11-2)18(4)25-23(22)15-29(7)16-30(8)14-17(3)24(20(6)32)28(34)31(30,9)19(5)26(29)27(25)33/h13H,10-12,14-16H2,1-9H3.
What are the key properties of 2-acetyl-9-ethyl-3,4a,5a,10,12,12a-hexamethyl-7-propyl-5,6-dihydro-4H-tetracene-1,11-dione?
2-acetyl-9-ethyl-3,4a,5a,10,12,12a-hexamethyl-7-propyl-5,6-dihydro-4H-tetracene-1,11-dione has a molecular weight of 460.66 g/mol, XLogP of 6.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-9-ethyl-3,4a,5a,10,12,12a-hexamethyl-7-propyl-5,6-dihydro-4H-tetracene-1,11-dione is sourced from PubChem (CID 118015819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).