3-(1-hydroxytridecyl)-2-methyl-2H-furan-5-one

C18H32O3 — CID 19385051

IUPAC3-(1-hydroxytridecyl)-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCC(O)C1=CC(=O)OC1C
InChIInChI=1S/C18H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-17(19)16-14-18(20)21-15(16)2/h14-15,17,19H,3-13H2,1-2H3
InChIKeyMNPWKLSLIIRRBW-UHFFFAOYSA-N
MW296.45 g/mol
LogP4.53
Rot. Bonds12

About 3-(1-hydroxytridecyl)-2-methyl-2H-furan-5-one

3-(1-hydroxytridecyl)-2-methyl-2H-furan-5-one (PubChem CID 19385051) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is 3-(1-hydroxytridecyl)-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name3-(1-hydroxytridecyl)-2-methyl-2H-furan-5-one
PubChem CID19385051
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name3-(1-hydroxytridecyl)-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCC(O)C1=CC(=O)OC1C
InChIInChI=1S/C18H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-17(19)16-14-18(20)21-15(16)2/h14-15,17,19H,3-13H2,1-2H3
InChIKeyMNPWKLSLIIRRBW-UHFFFAOYSA-N
XLogP4.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.53
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

(2S)-3-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 134939578
O-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl] ethanethioate
CID 86748445
2-hydroxy-3-(1-methylsulfonyltridecyl)-2H-furan-5-one
CID 19909496
(2R)-4-[(1R)-1-hydroxynonyl]-2-methyl-2H-furan-5-one
CID 122661318
N,N'-bis[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl]pentanediamide
CID 67781513
(2R,3S)-2-heptyl-3-hydroxy-4-methyl-2,3-dihydropyran-6-one
CID 163115213
(2S)-2-[(1R)-1-hydroxyoctyl]-2H-furan-5-one
CID 101421510
(2S)-3-ethylsulfanyl-2-[(1S)-1-hydroxyhexyl]-2H-furan-5-one
CID 23259674
1-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2H-furan-3-yl]tridecyl acetate
CID 15723414
(2R)-2-[(1R)-1-hydroxyhexyl]-2H-furan-5-one
CID 12733520
methyl 5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]pentanoate
CID 70364711
(4S)-4-amino-5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]-5-oxopentanoic acid
CID 67919886

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxytridecyl)-2-methyl-2H-furan-5-one?
The IUPAC name of 3-(1-hydroxytridecyl)-2-methyl-2H-furan-5-one (CID 19385051) is 3-(1-hydroxytridecyl)-2-methyl-2H-furan-5-one.
What is the SMILES notation for 3-(1-hydroxytridecyl)-2-methyl-2H-furan-5-one?
The canonical SMILES for 3-(1-hydroxytridecyl)-2-methyl-2H-furan-5-one is CCCCCCCCCCCCC(O)C1=CC(=O)OC1C.
What is the InChIKey of 3-(1-hydroxytridecyl)-2-methyl-2H-furan-5-one?
The InChIKey is MNPWKLSLIIRRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-17(19)16-14-18(20)21-15(16)2/h14-15,17,19H,3-13H2,1-2H3.
What are the key properties of 3-(1-hydroxytridecyl)-2-methyl-2H-furan-5-one?
3-(1-hydroxytridecyl)-2-methyl-2H-furan-5-one has a molecular weight of 296.45 g/mol, XLogP of 4.53, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxytridecyl)-2-methyl-2H-furan-5-one is sourced from PubChem (CID 19385051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).