14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl acetate

C21H34O5 — CID 170990166

IUPAC14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl acetate
SMILESCC(=O)OCCCCCCCCCCCCCCC1=C(C)C(=O)OC1=O
InChIInChI=1S/C21H34O5/c1-17-19(21(24)26-20(17)23)15-13-11-9-7-5-3-4-6-8-10-12-14-16-25-18(2)22/h3-16H2,1-2H3
InChIKeyQEVQGXLWMPQMQJ-UHFFFAOYSA-N
MW366.50 g/mol
LogP5.02
Rot. Bonds15

About 14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl acetate

14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl acetate (PubChem CID 170990166) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is 14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl acetate.

Molecular Properties

Compound Name14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl acetate
PubChem CID170990166
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl acetate
SMILESCC(=O)OCCCCCCCCCCCCCCC1=C(C)C(=O)OC1=O
InChIInChI=1S/C21H34O5/c1-17-19(21(24)26-20(17)23)15-13-11-9-7-5-3-4-6-8-10-12-14-16-25-18(2)22/h3-16H2,1-2H3
InChIKeyQEVQGXLWMPQMQJ-UHFFFAOYSA-N
XLogP5.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-5-oxo-2-tridecyl-2,5-dihydrofuran-3-carboxylic acid
CID 89841
Hexadecanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 11246350
Octanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6365696
Muricadienin
CID 101949818
3-Butyl-4-methyl-furan-2(5h)-one
CID 14616858
Nonanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6437207
(R)-2-Tridecyl-2,5-dihydro-4-methyl-5-oxo-3-furoic acid
CID 21116528
4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylic acid
CID 9927283
2-Hexyl-3-methylmaleic anhydride
CID 11127184
Heptanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6450452
(E)-3,7-Dimethylocta-2,6-dien-1-yl tetradecanoate
CID 91694828
Reticulatamone
CID 85315312

Frequently Asked Questions

What is the IUPAC name of 14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl acetate?
The IUPAC name of 14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl acetate (CID 170990166) is 14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl acetate.
What is the SMILES notation for 14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl acetate?
The canonical SMILES for 14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl acetate is CC(=O)OCCCCCCCCCCCCCCC1=C(C)C(=O)OC1=O.
What is the InChIKey of 14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl acetate?
The InChIKey is QEVQGXLWMPQMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O5/c1-17-19(21(24)26-20(17)23)15-13-11-9-7-5-3-4-6-8-10-12-14-16-25-18(2)22/h3-16H2,1-2H3.
What are the key properties of 14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl acetate?
14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl acetate has a molecular weight of 366.50 g/mol, XLogP of 5.02, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl acetate is sourced from PubChem (CID 170990166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).