3-butyl-5-methylidenefuran-2-one

C9H12O2 — CID 12914774

IUPAC3-butyl-5-methylidenefuran-2-one
SMILESC=C1C=C(CCCC)C(=O)O1
InChIInChI=1S/C9H12O2/c1-3-4-5-8-6-7(2)11-9(8)10/h6H,2-5H2,1H3
InChIKeyNCIDORSHYQVDDB-UHFFFAOYSA-N
MW152.19 g/mol
LogP2.17
Rot. Bonds3

About 3-butyl-5-methylidenefuran-2-one

3-butyl-5-methylidenefuran-2-one (PubChem CID 12914774) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 3-butyl-5-methylidenefuran-2-one.

Molecular Properties

Compound Name3-butyl-5-methylidenefuran-2-one
PubChem CID12914774
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name3-butyl-5-methylidenefuran-2-one
SMILESC=C1C=C(CCCC)C(=O)O1
InChIInChI=1S/C9H12O2/c1-3-4-5-8-6-7(2)11-9(8)10/h6H,2-5H2,1H3
InChIKeyNCIDORSHYQVDDB-UHFFFAOYSA-N
XLogP2.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-methylidenefuran-2-one?
The IUPAC name of 3-butyl-5-methylidenefuran-2-one (CID 12914774) is 3-butyl-5-methylidenefuran-2-one.
What is the SMILES notation for 3-butyl-5-methylidenefuran-2-one?
The canonical SMILES for 3-butyl-5-methylidenefuran-2-one is C=C1C=C(CCCC)C(=O)O1.
What is the InChIKey of 3-butyl-5-methylidenefuran-2-one?
The InChIKey is NCIDORSHYQVDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-3-4-5-8-6-7(2)11-9(8)10/h6H,2-5H2,1H3.
What are the key properties of 3-butyl-5-methylidenefuran-2-one?
3-butyl-5-methylidenefuran-2-one has a molecular weight of 152.19 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-methylidenefuran-2-one is sourced from PubChem (CID 12914774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).