13-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl acetate

C20H34O5 — CID 67680996

IUPAC13-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl acetate
SMILESCC(=O)OCCCCCCCCCCCCCC1=C(C)C(=O)OC1O
InChIInChI=1S/C20H34O5/c1-16-18(20(23)25-19(16)22)14-12-10-8-6-4-3-5-7-9-11-13-15-24-17(2)21/h20,23H,3-15H2,1-2H3
InChIKeyCJZZOEQTOMUGEL-UHFFFAOYSA-N
MW354.49 g/mol
LogP4.42
Rot. Bonds14

About 13-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl acetate

13-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl acetate (PubChem CID 67680996) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is 13-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl acetate.

Molecular Properties

Compound Name13-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl acetate
PubChem CID67680996
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name13-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl acetate
SMILESCC(=O)OCCCCCCCCCCCCCC1=C(C)C(=O)OC1O
InChIInChI=1S/C20H34O5/c1-16-18(20(23)25-19(16)22)14-12-10-8-6-4-3-5-7-9-11-13-15-24-17(2)21/h20,23H,3-15H2,1-2H3
InChIKeyCJZZOEQTOMUGEL-UHFFFAOYSA-N
XLogP4.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl acetate
CID 170990166
10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl acetate
CID 11090205
11-acetyloxyundecyl acetate
CID 87784419
4-(2-methylphenyl)butyl acetate
CID 145430143
(10-bromo-10-oxodecyl) acetate
CID 141175497
decyl acetate;ethyl acetate
CID 158679657
6-(1,3-dioxan-2-yl)hexyl acetate
CID 13162578
4-[3-(acetyloxymethyl)cyclopropen-1-yl]butyl acetate
CID 101147163
azane;tetradecyl acetate
CID 87432458
11-sulfanylundecyl acetate
CID 101045220
8-sulfanyloctyl acetate
CID 19068319
CID 162323537
CID 162323537

Frequently Asked Questions

What is the IUPAC name of 13-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl acetate?
The IUPAC name of 13-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl acetate (CID 67680996) is 13-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl acetate.
What is the SMILES notation for 13-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl acetate?
The canonical SMILES for 13-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl acetate is CC(=O)OCCCCCCCCCCCCCC1=C(C)C(=O)OC1O.
What is the InChIKey of 13-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl acetate?
The InChIKey is CJZZOEQTOMUGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O5/c1-16-18(20(23)25-19(16)22)14-12-10-8-6-4-3-5-7-9-11-13-15-24-17(2)21/h20,23H,3-15H2,1-2H3.
What are the key properties of 13-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl acetate?
13-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl acetate has a molecular weight of 354.49 g/mol, XLogP of 4.42, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl acetate is sourced from PubChem (CID 67680996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).