(5E)-3,4-dimethyl-5-pentylidenefuran-2-one

C11H16O2 — CID 6433214

IUPAC(5E)-3,4-dimethyl-5-pentylidenefuran-2-one
SMILESCCCC/C=C1/OC(=O)C(C)=C1C
InChIInChI=1S/C11H16O2/c1-4-5-6-7-10-8(2)9(3)11(12)13-10/h7H,4-6H2,1-3H3/b10-7+
InChIKeyMTQPZHNZYWAXEH-JXMROGBWSA-N
MW180.25 g/mol
LogP2.95
Rot. Bonds3

About (5E)-3,4-dimethyl-5-pentylidenefuran-2-one

(5E)-3,4-dimethyl-5-pentylidenefuran-2-one (PubChem CID 6433214) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (5E)-3,4-dimethyl-5-pentylidenefuran-2-one.

Molecular Properties

Compound Name(5E)-3,4-dimethyl-5-pentylidenefuran-2-one
PubChem CID6433214
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(5E)-3,4-dimethyl-5-pentylidenefuran-2-one
SMILESCCCC/C=C1/OC(=O)C(C)=C1C
InChIInChI=1S/C11H16O2/c1-4-5-6-7-10-8(2)9(3)11(12)13-10/h7H,4-6H2,1-3H3/b10-7+
InChIKeyMTQPZHNZYWAXEH-JXMROGBWSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3,4-dimethyl-5-pentylidenefuran-2-one?
The IUPAC name of (5E)-3,4-dimethyl-5-pentylidenefuran-2-one (CID 6433214) is (5E)-3,4-dimethyl-5-pentylidenefuran-2-one.
What is the SMILES notation for (5E)-3,4-dimethyl-5-pentylidenefuran-2-one?
The canonical SMILES for (5E)-3,4-dimethyl-5-pentylidenefuran-2-one is CCCC/C=C1/OC(=O)C(C)=C1C.
What is the InChIKey of (5E)-3,4-dimethyl-5-pentylidenefuran-2-one?
The InChIKey is MTQPZHNZYWAXEH-JXMROGBWSA-N. The full InChI is InChI=1S/C11H16O2/c1-4-5-6-7-10-8(2)9(3)11(12)13-10/h7H,4-6H2,1-3H3/b10-7+.
What are the key properties of (5E)-3,4-dimethyl-5-pentylidenefuran-2-one?
(5E)-3,4-dimethyl-5-pentylidenefuran-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3,4-dimethyl-5-pentylidenefuran-2-one is sourced from PubChem (CID 6433214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).