3-(2-ethyl-1-hydroxyhexyl)furan-2,5-dione

C12H18O4 — CID 57271192

IUPAC3-(2-ethyl-1-hydroxyhexyl)furan-2,5-dione
SMILESCCCCC(CC)C(O)C1=CC(=O)OC1=O
InChIInChI=1S/C12H18O4/c1-3-5-6-8(4-2)11(14)9-7-10(13)16-12(9)15/h7-8,11,14H,3-6H2,1-2H3
InChIKeyWKXULDFJFALPLV-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.57
Rot. Bonds6

About 3-(2-ethyl-1-hydroxyhexyl)furan-2,5-dione

3-(2-ethyl-1-hydroxyhexyl)furan-2,5-dione (PubChem CID 57271192) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 3-(2-ethyl-1-hydroxyhexyl)furan-2,5-dione.

Molecular Properties

Compound Name3-(2-ethyl-1-hydroxyhexyl)furan-2,5-dione
PubChem CID57271192
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name3-(2-ethyl-1-hydroxyhexyl)furan-2,5-dione
SMILESCCCCC(CC)C(O)C1=CC(=O)OC1=O
InChIInChI=1S/C12H18O4/c1-3-5-6-8(4-2)11(14)9-7-10(13)16-12(9)15/h7-8,11,14H,3-6H2,1-2H3
InChIKeyWKXULDFJFALPLV-UHFFFAOYSA-N
XLogP1.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-(2-ethyl-1-hydroxyhexyl)furan-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-1-thiophen-2-ylhexan-1-ol
CID 61087313
2-ethyl-1-(furan-3-yl)hexan-1-ol
CID 115797249
5,7-diethylundecan-6-ol
CID 89253066
1-(2,4-dichlorophenyl)-2-ethylhexan-1-ol
CID 55200196
3-butylfuran-2,5-dione
CID 11030038
1-(cyclopenten-1-yl)-2-ethylhexan-1-ol
CID 62078740
1-(4-ethoxyphenyl)-2-ethylhexan-1-ol
CID 61099537
1-(5-chlorothiophen-2-yl)-2-ethylhexan-1-ol
CID 61087799
3-(1,6-diaminohexyl)furan-2,5-dione
CID 139994419
3-hexylfuran-2,5-dione
CID 15882442
3-tetradecylfuran-2,5-dione
CID 10565758
2-ethyl-1-(2-fluoro-3-methoxyphenyl)hexan-1-ol
CID 115828563

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-1-hydroxyhexyl)furan-2,5-dione?
The IUPAC name of 3-(2-ethyl-1-hydroxyhexyl)furan-2,5-dione (CID 57271192) is 3-(2-ethyl-1-hydroxyhexyl)furan-2,5-dione.
What is the SMILES notation for 3-(2-ethyl-1-hydroxyhexyl)furan-2,5-dione?
The canonical SMILES for 3-(2-ethyl-1-hydroxyhexyl)furan-2,5-dione is CCCCC(CC)C(O)C1=CC(=O)OC1=O.
What is the InChIKey of 3-(2-ethyl-1-hydroxyhexyl)furan-2,5-dione?
The InChIKey is WKXULDFJFALPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-5-6-8(4-2)11(14)9-7-10(13)16-12(9)15/h7-8,11,14H,3-6H2,1-2H3.
What are the key properties of 3-(2-ethyl-1-hydroxyhexyl)furan-2,5-dione?
3-(2-ethyl-1-hydroxyhexyl)furan-2,5-dione has a molecular weight of 226.27 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-1-hydroxyhexyl)furan-2,5-dione is sourced from PubChem (CID 57271192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).