ethyl 1-(5-oxo-2H-furan-4-yl)tridecyl carbonate

C20H34O5 — CID 19019856

IUPACethyl 1-(5-oxo-2H-furan-4-yl)tridecyl carbonate
SMILESCCCCCCCCCCCCC(OC(=O)OCC)C1=CCOC1=O
InChIInChI=1S/C20H34O5/c1-3-5-6-7-8-9-10-11-12-13-14-18(25-20(22)23-4-2)17-15-16-24-19(17)21/h15,18H,3-14,16H2,1-2H3
InChIKeyWHAWZKSTVPORMH-UHFFFAOYSA-N
MW354.49 g/mol
LogP5.32
Rot. Bonds14

About ethyl 1-(5-oxo-2H-furan-4-yl)tridecyl carbonate

ethyl 1-(5-oxo-2H-furan-4-yl)tridecyl carbonate (PubChem CID 19019856) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is ethyl 1-(5-oxo-2H-furan-4-yl)tridecyl carbonate.

Molecular Properties

Compound Nameethyl 1-(5-oxo-2H-furan-4-yl)tridecyl carbonate
PubChem CID19019856
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Nameethyl 1-(5-oxo-2H-furan-4-yl)tridecyl carbonate
SMILESCCCCCCCCCCCCC(OC(=O)OCC)C1=CCOC1=O
InChIInChI=1S/C20H34O5/c1-3-5-6-7-8-9-10-11-12-13-14-18(25-20(22)23-4-2)17-15-16-24-19(17)21/h15,18H,3-14,16H2,1-2H3
InChIKeyWHAWZKSTVPORMH-UHFFFAOYSA-N
XLogP5.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-oxo-2H-furan-4-yl)tridecyl carbonate?
The IUPAC name of ethyl 1-(5-oxo-2H-furan-4-yl)tridecyl carbonate (CID 19019856) is ethyl 1-(5-oxo-2H-furan-4-yl)tridecyl carbonate.
What is the SMILES notation for ethyl 1-(5-oxo-2H-furan-4-yl)tridecyl carbonate?
The canonical SMILES for ethyl 1-(5-oxo-2H-furan-4-yl)tridecyl carbonate is CCCCCCCCCCCCC(OC(=O)OCC)C1=CCOC1=O.
What is the InChIKey of ethyl 1-(5-oxo-2H-furan-4-yl)tridecyl carbonate?
The InChIKey is WHAWZKSTVPORMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O5/c1-3-5-6-7-8-9-10-11-12-13-14-18(25-20(22)23-4-2)17-15-16-24-19(17)21/h15,18H,3-14,16H2,1-2H3.
What are the key properties of ethyl 1-(5-oxo-2H-furan-4-yl)tridecyl carbonate?
ethyl 1-(5-oxo-2H-furan-4-yl)tridecyl carbonate has a molecular weight of 354.49 g/mol, XLogP of 5.32, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-oxo-2H-furan-4-yl)tridecyl carbonate is sourced from PubChem (CID 19019856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).