6-methyl-14-thiophen-2-yl-9-(2-thiophen-2-ylethyl)tetradecane-4,7,11-trione

C25H34O3S2 — CID 123396642

IUPAC6-methyl-14-thiophen-2-yl-9-(2-thiophen-2-ylethyl)tetradecane-4,7,11-trione
SMILESCCCC(=O)CC(C)C(=O)CC(CCc1cccs1)CC(=O)CCCc1cccs1
InChIInChI=1S/C25H34O3S2/c1-3-7-21(26)16-19(2)25(28)18-20(12-13-24-11-6-15-30-24)17-22(27)8-4-9-23-10-5-14-29-23/h5-6,10-11,14-15,19-20H,3-4,7-9,12-13,16-18H2,1-2H3
InChIKeyFMPFKBRJCDHZJQ-UHFFFAOYSA-N
MW446.68 g/mol
LogP6.70
Rot. Bonds16

About 6-methyl-14-thiophen-2-yl-9-(2-thiophen-2-ylethyl)tetradecane-4,7,11-trione

6-methyl-14-thiophen-2-yl-9-(2-thiophen-2-ylethyl)tetradecane-4,7,11-trione (PubChem CID 123396642) has the molecular formula C25H34O3S2 and a molecular weight of 446.68 g/mol. Its IUPAC name is 6-methyl-14-thiophen-2-yl-9-(2-thiophen-2-ylethyl)tetradecane-4,7,11-trione.

Molecular Properties

Compound Name6-methyl-14-thiophen-2-yl-9-(2-thiophen-2-ylethyl)tetradecane-4,7,11-trione
PubChem CID123396642
Molecular FormulaC25H34O3S2
Molecular Weight446.68 g/mol
Exact Mass446.19
IUPAC Name6-methyl-14-thiophen-2-yl-9-(2-thiophen-2-ylethyl)tetradecane-4,7,11-trione
SMILESCCCC(=O)CC(C)C(=O)CC(CCc1cccs1)CC(=O)CCCc1cccs1
InChIInChI=1S/C25H34O3S2/c1-3-7-21(26)16-19(2)25(28)18-20(12-13-24-11-6-15-30-24)17-22(27)8-4-9-23-10-5-14-29-23/h5-6,10-11,14-15,19-20H,3-4,7-9,12-13,16-18H2,1-2H3
InChIKeyFMPFKBRJCDHZJQ-UHFFFAOYSA-N
XLogP6.70
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.68
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-14-thiophen-2-yl-9-(2-thiophen-2-ylethyl)tetradecane-4,7,11-trione?
The IUPAC name of 6-methyl-14-thiophen-2-yl-9-(2-thiophen-2-ylethyl)tetradecane-4,7,11-trione (CID 123396642) is 6-methyl-14-thiophen-2-yl-9-(2-thiophen-2-ylethyl)tetradecane-4,7,11-trione.
What is the SMILES notation for 6-methyl-14-thiophen-2-yl-9-(2-thiophen-2-ylethyl)tetradecane-4,7,11-trione?
The canonical SMILES for 6-methyl-14-thiophen-2-yl-9-(2-thiophen-2-ylethyl)tetradecane-4,7,11-trione is CCCC(=O)CC(C)C(=O)CC(CCc1cccs1)CC(=O)CCCc1cccs1.
What is the InChIKey of 6-methyl-14-thiophen-2-yl-9-(2-thiophen-2-ylethyl)tetradecane-4,7,11-trione?
The InChIKey is FMPFKBRJCDHZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O3S2/c1-3-7-21(26)16-19(2)25(28)18-20(12-13-24-11-6-15-30-24)17-22(27)8-4-9-23-10-5-14-29-23/h5-6,10-11,14-15,19-20H,3-4,7-9,12-13,16-18H2,1-2H3.
What are the key properties of 6-methyl-14-thiophen-2-yl-9-(2-thiophen-2-ylethyl)tetradecane-4,7,11-trione?
6-methyl-14-thiophen-2-yl-9-(2-thiophen-2-ylethyl)tetradecane-4,7,11-trione has a molecular weight of 446.68 g/mol, XLogP of 6.70, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-14-thiophen-2-yl-9-(2-thiophen-2-ylethyl)tetradecane-4,7,11-trione is sourced from PubChem (CID 123396642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).