(2,5-dimethyl-4-nonanoyloxyfuran-3-yl) nonanoate

C24H40O5 — CID 139797741

IUPAC(2,5-dimethyl-4-nonanoyloxyfuran-3-yl) nonanoate
SMILESCCCCCCCCC(=O)Oc1c(C)oc(C)c1OC(=O)CCCCCCCC
InChIInChI=1S/C24H40O5/c1-5-7-9-11-13-15-17-21(25)28-23-19(3)27-20(4)24(23)29-22(26)18-16-14-12-10-8-6-2/h5-18H2,1-4H3
InChIKeyGIFQBZJPEIGXPR-UHFFFAOYSA-N
MW408.58 g/mol
LogP7.21
Rot. Bonds16

About (2,5-dimethyl-4-nonanoyloxyfuran-3-yl) nonanoate

(2,5-dimethyl-4-nonanoyloxyfuran-3-yl) nonanoate (PubChem CID 139797741) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is (2,5-dimethyl-4-nonanoyloxyfuran-3-yl) nonanoate.

Molecular Properties

Compound Name(2,5-dimethyl-4-nonanoyloxyfuran-3-yl) nonanoate
PubChem CID139797741
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name(2,5-dimethyl-4-nonanoyloxyfuran-3-yl) nonanoate
SMILESCCCCCCCCC(=O)Oc1c(C)oc(C)c1OC(=O)CCCCCCCC
InChIInChI=1S/C24H40O5/c1-5-7-9-11-13-15-17-21(25)28-23-19(3)27-20(4)24(23)29-22(26)18-16-14-12-10-8-6-2/h5-18H2,1-4H3
InChIKeyGIFQBZJPEIGXPR-UHFFFAOYSA-N
XLogP7.21
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 57.21
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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Related Compounds

(4-hydroxy-2,5-dimethylfuran-3-yl) hexanoate
CID 54451998
(4-dodecanoyloxy-5-ethyl-2-methylfuran-3-yl) dodecanoate
CID 139797721
(5-ethyl-4-hydroxy-2-methylfuran-3-yl) tricosanoate
CID 54317363
(4-dodecanoyloxy-2,5-diethylfuran-3-yl) dodecanoate
CID 139797808
(2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetracosanoate
CID 54476703
(2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetradecanoate
CID 54502078
(5-methyl-4-nonanoyloxyfuran-3-yl) nonanoate
CID 139797740
(4-dodecanoyloxy-2,5-dihydroxy-1H-pyrrol-3-yl) dodecanoate
CID 91232542
(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-4-nonanoyloxyfuran-3-yl) nonanoate?
The IUPAC name of (2,5-dimethyl-4-nonanoyloxyfuran-3-yl) nonanoate (CID 139797741) is (2,5-dimethyl-4-nonanoyloxyfuran-3-yl) nonanoate.
What is the SMILES notation for (2,5-dimethyl-4-nonanoyloxyfuran-3-yl) nonanoate?
The canonical SMILES for (2,5-dimethyl-4-nonanoyloxyfuran-3-yl) nonanoate is CCCCCCCCC(=O)Oc1c(C)oc(C)c1OC(=O)CCCCCCCC.
What is the InChIKey of (2,5-dimethyl-4-nonanoyloxyfuran-3-yl) nonanoate?
The InChIKey is GIFQBZJPEIGXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O5/c1-5-7-9-11-13-15-17-21(25)28-23-19(3)27-20(4)24(23)29-22(26)18-16-14-12-10-8-6-2/h5-18H2,1-4H3.
What are the key properties of (2,5-dimethyl-4-nonanoyloxyfuran-3-yl) nonanoate?
(2,5-dimethyl-4-nonanoyloxyfuran-3-yl) nonanoate has a molecular weight of 408.58 g/mol, XLogP of 7.21, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-4-nonanoyloxyfuran-3-yl) nonanoate is sourced from PubChem (CID 139797741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).