2-butanoyl-5-(5,5-dimethyl-2H-thiophen-4-yl)cyclohexane-1,3-dione

C16H22O3S — CID 54412812

IUPAC2-butanoyl-5-(5,5-dimethyl-2H-thiophen-4-yl)cyclohexane-1,3-dione
SMILESCCCC(=O)C1C(=O)CC(C2=CCSC2(C)C)CC1=O
InChIInChI=1S/C16H22O3S/c1-4-5-12(17)15-13(18)8-10(9-14(15)19)11-6-7-20-16(11,2)3/h6,10,15H,4-5,7-9H2,1-3H3
InChIKeyVVHXDWSTIVTQGL-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.97
Rot. Bonds4

About 2-butanoyl-5-(5,5-dimethyl-2H-thiophen-4-yl)cyclohexane-1,3-dione

2-butanoyl-5-(5,5-dimethyl-2H-thiophen-4-yl)cyclohexane-1,3-dione (PubChem CID 54412812) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-butanoyl-5-(5,5-dimethyl-2H-thiophen-4-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-butanoyl-5-(5,5-dimethyl-2H-thiophen-4-yl)cyclohexane-1,3-dione
PubChem CID54412812
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name2-butanoyl-5-(5,5-dimethyl-2H-thiophen-4-yl)cyclohexane-1,3-dione
SMILESCCCC(=O)C1C(=O)CC(C2=CCSC2(C)C)CC1=O
InChIInChI=1S/C16H22O3S/c1-4-5-12(17)15-13(18)8-10(9-14(15)19)11-6-7-20-16(11,2)3/h6,10,15H,4-5,7-9H2,1-3H3
InChIKeyVVHXDWSTIVTQGL-UHFFFAOYSA-N
XLogP2.97
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butanoyl-5-(5,5-dimethyl-2H-thiophen-4-yl)cyclohexane-1,3-dione?
The IUPAC name of 2-butanoyl-5-(5,5-dimethyl-2H-thiophen-4-yl)cyclohexane-1,3-dione (CID 54412812) is 2-butanoyl-5-(5,5-dimethyl-2H-thiophen-4-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-butanoyl-5-(5,5-dimethyl-2H-thiophen-4-yl)cyclohexane-1,3-dione?
The canonical SMILES for 2-butanoyl-5-(5,5-dimethyl-2H-thiophen-4-yl)cyclohexane-1,3-dione is CCCC(=O)C1C(=O)CC(C2=CCSC2(C)C)CC1=O.
What is the InChIKey of 2-butanoyl-5-(5,5-dimethyl-2H-thiophen-4-yl)cyclohexane-1,3-dione?
The InChIKey is VVHXDWSTIVTQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-4-5-12(17)15-13(18)8-10(9-14(15)19)11-6-7-20-16(11,2)3/h6,10,15H,4-5,7-9H2,1-3H3.
What are the key properties of 2-butanoyl-5-(5,5-dimethyl-2H-thiophen-4-yl)cyclohexane-1,3-dione?
2-butanoyl-5-(5,5-dimethyl-2H-thiophen-4-yl)cyclohexane-1,3-dione has a molecular weight of 294.42 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyl-5-(5,5-dimethyl-2H-thiophen-4-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 54412812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).