4-[(E)-hex-3-enoxy]-2,5-dimethylfuran-3-one

C12H18O3 — CID 91713134

IUPAC4-[(E)-hex-3-enoxy]-2,5-dimethylfuran-3-one
SMILESCC/C=C/CCOC1=C(C)OC(C)C1=O
InChIInChI=1S/C12H18O3/c1-4-5-6-7-8-14-12-10(3)15-9(2)11(12)13/h5-6,9H,4,7-8H2,1-3H3/b6-5+
InChIKeyMMUPBVLKMLEXCF-AATRIKPKSA-N
MW210.27 g/mol
LogP2.58
Rot. Bonds5

About 4-[(E)-hex-3-enoxy]-2,5-dimethylfuran-3-one

4-[(E)-hex-3-enoxy]-2,5-dimethylfuran-3-one (PubChem CID 91713134) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 4-[(E)-hex-3-enoxy]-2,5-dimethylfuran-3-one.

Molecular Properties

Compound Name4-[(E)-hex-3-enoxy]-2,5-dimethylfuran-3-one
PubChem CID91713134
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name4-[(E)-hex-3-enoxy]-2,5-dimethylfuran-3-one
SMILESCC/C=C/CCOC1=C(C)OC(C)C1=O
InChIInChI=1S/C12H18O3/c1-4-5-6-7-8-14-12-10(3)15-9(2)11(12)13/h5-6,9H,4,7-8H2,1-3H3/b6-5+
InChIKeyMMUPBVLKMLEXCF-AATRIKPKSA-N
XLogP2.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-4-methoxy-3(2H)-furanone
CID 61325
2,5-Dimethyl-3(2H)-furanone
CID 85730
2,5-Dimethyl-4-ethoxy-3(2H)-furanone
CID 3017596
Furaneol (keto form)
CID 25200937
2,5-Dimethyl-4-butoxy-3(2H)furanone
CID 10797578
(2E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxypenta-2,4-dien-1-one
CID 134832027
(2E)-2-ethoxy-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)penta-2,4-dien-1-one
CID 134856523
2-Methyl-5-ethyl-3(2H)-furanone
CID 10855454
2-Methyl-5-propan-2-ylfuran-3-one
CID 53259518
2,5-Dimethyl-4-(3-methylbutoxy)-3(2H)furanone
CID 10512163
(E)-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)hex-2-en-1-one
CID 16655251
(2S)-2,5-dimethylfuran-3-one
CID 6933280

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-hex-3-enoxy]-2,5-dimethylfuran-3-one?
The IUPAC name of 4-[(E)-hex-3-enoxy]-2,5-dimethylfuran-3-one (CID 91713134) is 4-[(E)-hex-3-enoxy]-2,5-dimethylfuran-3-one.
What is the SMILES notation for 4-[(E)-hex-3-enoxy]-2,5-dimethylfuran-3-one?
The canonical SMILES for 4-[(E)-hex-3-enoxy]-2,5-dimethylfuran-3-one is CC/C=C/CCOC1=C(C)OC(C)C1=O.
What is the InChIKey of 4-[(E)-hex-3-enoxy]-2,5-dimethylfuran-3-one?
The InChIKey is MMUPBVLKMLEXCF-AATRIKPKSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-5-6-7-8-14-12-10(3)15-9(2)11(12)13/h5-6,9H,4,7-8H2,1-3H3/b6-5+.
What are the key properties of 4-[(E)-hex-3-enoxy]-2,5-dimethylfuran-3-one?
4-[(E)-hex-3-enoxy]-2,5-dimethylfuran-3-one has a molecular weight of 210.27 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-hex-3-enoxy]-2,5-dimethylfuran-3-one is sourced from PubChem (CID 91713134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).