3-hex-1-enyl-5-hydroxy-5-(hydroxymethyl)-4-methylfuran-2-one

C12H18O4 — CID 75291417

IUPAC3-hex-1-enyl-5-hydroxy-5-(hydroxymethyl)-4-methylfuran-2-one
SMILESCCCCC=CC1=C(C)C(O)(CO)OC1=O
InChIInChI=1S/C12H18O4/c1-3-4-5-6-7-10-9(2)12(15,8-13)16-11(10)14/h6-7,13,15H,3-5,8H2,1-2H3
InChIKeyNIJVXGHTKASCQE-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.29
Rot. Bonds5

About 3-hex-1-enyl-5-hydroxy-5-(hydroxymethyl)-4-methylfuran-2-one

3-hex-1-enyl-5-hydroxy-5-(hydroxymethyl)-4-methylfuran-2-one (PubChem CID 75291417) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 3-hex-1-enyl-5-hydroxy-5-(hydroxymethyl)-4-methylfuran-2-one.

Molecular Properties

Compound Name3-hex-1-enyl-5-hydroxy-5-(hydroxymethyl)-4-methylfuran-2-one
PubChem CID75291417
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name3-hex-1-enyl-5-hydroxy-5-(hydroxymethyl)-4-methylfuran-2-one
SMILESCCCCC=CC1=C(C)C(O)(CO)OC1=O
InChIInChI=1S/C12H18O4/c1-3-4-5-6-7-10-9(2)12(15,8-13)16-11(10)14/h6-7,13,15H,3-5,8H2,1-2H3
InChIKeyNIJVXGHTKASCQE-UHFFFAOYSA-N
XLogP1.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-hex-1-enyl-5-hydroxy-5-(hydroxymethyl)-4-methylfuran-2-one?
The IUPAC name of 3-hex-1-enyl-5-hydroxy-5-(hydroxymethyl)-4-methylfuran-2-one (CID 75291417) is 3-hex-1-enyl-5-hydroxy-5-(hydroxymethyl)-4-methylfuran-2-one.
What is the SMILES notation for 3-hex-1-enyl-5-hydroxy-5-(hydroxymethyl)-4-methylfuran-2-one?
The canonical SMILES for 3-hex-1-enyl-5-hydroxy-5-(hydroxymethyl)-4-methylfuran-2-one is CCCCC=CC1=C(C)C(O)(CO)OC1=O.
What is the InChIKey of 3-hex-1-enyl-5-hydroxy-5-(hydroxymethyl)-4-methylfuran-2-one?
The InChIKey is NIJVXGHTKASCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-4-5-6-7-10-9(2)12(15,8-13)16-11(10)14/h6-7,13,15H,3-5,8H2,1-2H3.
What are the key properties of 3-hex-1-enyl-5-hydroxy-5-(hydroxymethyl)-4-methylfuran-2-one?
3-hex-1-enyl-5-hydroxy-5-(hydroxymethyl)-4-methylfuran-2-one has a molecular weight of 226.27 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hex-1-enyl-5-hydroxy-5-(hydroxymethyl)-4-methylfuran-2-one is sourced from PubChem (CID 75291417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).