9-(5-methylfuran-2-yl)decane-2,3,6-trione

C15H20O4 — CID 164936095

IUPAC9-(5-methylfuran-2-yl)decane-2,3,6-trione
SMILESCC(=O)C(=O)CCC(=O)CCC(C)c1ccc(C)o1
InChIInChI=1S/C15H20O4/c1-10(15-9-5-11(2)19-15)4-6-13(17)7-8-14(18)12(3)16/h5,9-10H,4,6-8H2,1-3H3
InChIKeyNGZWNYUOXGTJRD-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.98
Rot. Bonds8

About 9-(5-methylfuran-2-yl)decane-2,3,6-trione

9-(5-methylfuran-2-yl)decane-2,3,6-trione (PubChem CID 164936095) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 9-(5-methylfuran-2-yl)decane-2,3,6-trione.

Molecular Properties

Compound Name9-(5-methylfuran-2-yl)decane-2,3,6-trione
PubChem CID164936095
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name9-(5-methylfuran-2-yl)decane-2,3,6-trione
SMILESCC(=O)C(=O)CCC(=O)CCC(C)c1ccc(C)o1
InChIInChI=1S/C15H20O4/c1-10(15-9-5-11(2)19-15)4-6-13(17)7-8-14(18)12(3)16/h5,9-10H,4,6-8H2,1-3H3
InChIKeyNGZWNYUOXGTJRD-UHFFFAOYSA-N
XLogP2.98
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(5-methylfuran-2-yl)decane-2,3,6-trione?
The IUPAC name of 9-(5-methylfuran-2-yl)decane-2,3,6-trione (CID 164936095) is 9-(5-methylfuran-2-yl)decane-2,3,6-trione.
What is the SMILES notation for 9-(5-methylfuran-2-yl)decane-2,3,6-trione?
The canonical SMILES for 9-(5-methylfuran-2-yl)decane-2,3,6-trione is CC(=O)C(=O)CCC(=O)CCC(C)c1ccc(C)o1.
What is the InChIKey of 9-(5-methylfuran-2-yl)decane-2,3,6-trione?
The InChIKey is NGZWNYUOXGTJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-10(15-9-5-11(2)19-15)4-6-13(17)7-8-14(18)12(3)16/h5,9-10H,4,6-8H2,1-3H3.
What are the key properties of 9-(5-methylfuran-2-yl)decane-2,3,6-trione?
9-(5-methylfuran-2-yl)decane-2,3,6-trione has a molecular weight of 264.32 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-methylfuran-2-yl)decane-2,3,6-trione is sourced from PubChem (CID 164936095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).