5-hydroxy-5-methyl-4-octylfuran-2-one

C13H22O3 — CID 15233113

IUPAC5-hydroxy-5-methyl-4-octylfuran-2-one
SMILESCCCCCCCCC1=CC(=O)OC1(C)O
InChIInChI=1S/C13H22O3/c1-3-4-5-6-7-8-9-11-10-12(14)16-13(11,2)15/h10,15H,3-9H2,1-2H3
InChIKeyPYDFKENLQRYTGH-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.93
Rot. Bonds7

About 5-hydroxy-5-methyl-4-octylfuran-2-one

5-hydroxy-5-methyl-4-octylfuran-2-one (PubChem CID 15233113) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 5-hydroxy-5-methyl-4-octylfuran-2-one.

Molecular Properties

Compound Name5-hydroxy-5-methyl-4-octylfuran-2-one
PubChem CID15233113
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name5-hydroxy-5-methyl-4-octylfuran-2-one
SMILESCCCCCCCCC1=CC(=O)OC1(C)O
InChIInChI=1S/C13H22O3/c1-3-4-5-6-7-8-9-11-10-12(14)16-13(11,2)15/h10,15H,3-9H2,1-2H3
InChIKeyPYDFKENLQRYTGH-UHFFFAOYSA-N
XLogP2.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-5,5-dimethylfuran-2-one
CID 86168060
methyl (6S,7S,7aR)-5-heptyl-6,7-dihydroxy-7-methyl-2-oxo-7aH-1-benzofuran-6-carboxylate
CID 162967585
5-hexyl-5-hydroxy-4-methoxyfuran-2-one
CID 11435840
5-(dibromomethylidene)-4-heptylfuran-2-one
CID 10269415
4-hydroxy-2,2-dipentyl-3H-pyran-6-one
CID 54713071
2-decyl-2,4-dimethyl-3H-pyran-6-one
CID 100943792
3-hexylfuran-2,5-dione
CID 15882442
3-tetradecylfuran-2,5-dione
CID 10565758
4,5-diethyl-5-methylfuran-2-one
CID 21465719
5-(2-hydroxyethyl)-2-methyl-2-tetradecylfuran-3-one
CID 139585859
2-(5-heptyl-3-oxofuran-2-yl)acetic acid
CID 86240267
1-(2-hydroxy-2-methyl-5-oxofuran-3-yl)tridecyl N-phenylcarbamate;1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl N-phenylcarbamate
CID 67657932

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-methyl-4-octylfuran-2-one?
The IUPAC name of 5-hydroxy-5-methyl-4-octylfuran-2-one (CID 15233113) is 5-hydroxy-5-methyl-4-octylfuran-2-one.
What is the SMILES notation for 5-hydroxy-5-methyl-4-octylfuran-2-one?
The canonical SMILES for 5-hydroxy-5-methyl-4-octylfuran-2-one is CCCCCCCCC1=CC(=O)OC1(C)O.
What is the InChIKey of 5-hydroxy-5-methyl-4-octylfuran-2-one?
The InChIKey is PYDFKENLQRYTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-4-5-6-7-8-9-11-10-12(14)16-13(11,2)15/h10,15H,3-9H2,1-2H3.
What are the key properties of 5-hydroxy-5-methyl-4-octylfuran-2-one?
5-hydroxy-5-methyl-4-octylfuran-2-one has a molecular weight of 226.32 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-methyl-4-octylfuran-2-one is sourced from PubChem (CID 15233113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).