(2-dodecanoyloxy-5-oxo-2H-furan-4-yl)methyl dodecanoate

C29H50O6 — CID 19885885

IUPAC(2-dodecanoyloxy-5-oxo-2H-furan-4-yl)methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1=CC(OC(=O)CCCCCCCCCCC)OC1=O
InChIInChI=1S/C29H50O6/c1-3-5-7-9-11-13-15-17-19-21-26(30)33-24-25-23-28(35-29(25)32)34-27(31)22-20-18-16-14-12-10-8-6-4-2/h23,28H,3-22,24H2,1-2H3
InChIKeyUWCSPWLZGFUDKY-UHFFFAOYSA-N
MW494.71 g/mol
LogP7.72
Rot. Bonds23

About (2-dodecanoyloxy-5-oxo-2H-furan-4-yl)methyl dodecanoate

(2-dodecanoyloxy-5-oxo-2H-furan-4-yl)methyl dodecanoate (PubChem CID 19885885) has the molecular formula C29H50O6 and a molecular weight of 494.71 g/mol. Its IUPAC name is (2-dodecanoyloxy-5-oxo-2H-furan-4-yl)methyl dodecanoate.

Molecular Properties

Compound Name(2-dodecanoyloxy-5-oxo-2H-furan-4-yl)methyl dodecanoate
PubChem CID19885885
Molecular FormulaC29H50O6
Molecular Weight494.71 g/mol
Exact Mass494.36
IUPAC Name(2-dodecanoyloxy-5-oxo-2H-furan-4-yl)methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1=CC(OC(=O)CCCCCCCCCCC)OC1=O
InChIInChI=1S/C29H50O6/c1-3-5-7-9-11-13-15-17-19-21-26(30)33-24-25-23-28(35-29(25)32)34-27(31)22-20-18-16-14-12-10-8-6-4-2/h23,28H,3-22,24H2,1-2H3
InChIKeyUWCSPWLZGFUDKY-UHFFFAOYSA-N
XLogP7.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.71
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2-dodecanoyloxy-5-oxo-2H-furan-4-yl)methyl dodecanoate?
The IUPAC name of (2-dodecanoyloxy-5-oxo-2H-furan-4-yl)methyl dodecanoate (CID 19885885) is (2-dodecanoyloxy-5-oxo-2H-furan-4-yl)methyl dodecanoate.
What is the SMILES notation for (2-dodecanoyloxy-5-oxo-2H-furan-4-yl)methyl dodecanoate?
The canonical SMILES for (2-dodecanoyloxy-5-oxo-2H-furan-4-yl)methyl dodecanoate is CCCCCCCCCCCC(=O)OCC1=CC(OC(=O)CCCCCCCCCCC)OC1=O.
What is the InChIKey of (2-dodecanoyloxy-5-oxo-2H-furan-4-yl)methyl dodecanoate?
The InChIKey is UWCSPWLZGFUDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O6/c1-3-5-7-9-11-13-15-17-19-21-26(30)33-24-25-23-28(35-29(25)32)34-27(31)22-20-18-16-14-12-10-8-6-4-2/h23,28H,3-22,24H2,1-2H3.
What are the key properties of (2-dodecanoyloxy-5-oxo-2H-furan-4-yl)methyl dodecanoate?
(2-dodecanoyloxy-5-oxo-2H-furan-4-yl)methyl dodecanoate has a molecular weight of 494.71 g/mol, XLogP of 7.72, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-dodecanoyloxy-5-oxo-2H-furan-4-yl)methyl dodecanoate is sourced from PubChem (CID 19885885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).