(5-methyl-4-nonanoyloxyfuran-3-yl) nonanoate

C23H38O5 — CID 139797740

IUPAC(5-methyl-4-nonanoyloxyfuran-3-yl) nonanoate
SMILESCCCCCCCCC(=O)Oc1coc(C)c1OC(=O)CCCCCCCC
InChIInChI=1S/C23H38O5/c1-4-6-8-10-12-14-16-21(24)27-20-18-26-19(3)23(20)28-22(25)17-15-13-11-9-7-5-2/h18H,4-17H2,1-3H3
InChIKeyUCAHCSPDTPRZSN-UHFFFAOYSA-N
MW394.55 g/mol
LogP6.90
Rot. Bonds16

About (5-methyl-4-nonanoyloxyfuran-3-yl) nonanoate

(5-methyl-4-nonanoyloxyfuran-3-yl) nonanoate (PubChem CID 139797740) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is (5-methyl-4-nonanoyloxyfuran-3-yl) nonanoate.

Molecular Properties

Compound Name(5-methyl-4-nonanoyloxyfuran-3-yl) nonanoate
PubChem CID139797740
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name(5-methyl-4-nonanoyloxyfuran-3-yl) nonanoate
SMILESCCCCCCCCC(=O)Oc1coc(C)c1OC(=O)CCCCCCCC
InChIInChI=1S/C23H38O5/c1-4-6-8-10-12-14-16-21(24)27-20-18-26-19(3)23(20)28-22(25)17-15-13-11-9-7-5-2/h18H,4-17H2,1-3H3
InChIKeyUCAHCSPDTPRZSN-UHFFFAOYSA-N
XLogP6.90
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.55
LogP ≤ 56.90
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

(2,5-dimethyl-4-nonanoyloxyfuran-3-yl) nonanoate
CID 139797741
[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
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
(4-dodecanoyloxy-5-ethyl-2-methylfuran-3-yl) dodecanoate
CID 139797721
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[4,10,11,17,18,23,24-hepta(octanoyloxy)-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaenyl] octanoate
CID 102166673
(4-hydroxy-2,5-dimethylfuran-3-yl) hexanoate
CID 54451998
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942

Frequently Asked Questions

What is the IUPAC name of (5-methyl-4-nonanoyloxyfuran-3-yl) nonanoate?
The IUPAC name of (5-methyl-4-nonanoyloxyfuran-3-yl) nonanoate (CID 139797740) is (5-methyl-4-nonanoyloxyfuran-3-yl) nonanoate.
What is the SMILES notation for (5-methyl-4-nonanoyloxyfuran-3-yl) nonanoate?
The canonical SMILES for (5-methyl-4-nonanoyloxyfuran-3-yl) nonanoate is CCCCCCCCC(=O)Oc1coc(C)c1OC(=O)CCCCCCCC.
What is the InChIKey of (5-methyl-4-nonanoyloxyfuran-3-yl) nonanoate?
The InChIKey is UCAHCSPDTPRZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O5/c1-4-6-8-10-12-14-16-21(24)27-20-18-26-19(3)23(20)28-22(25)17-15-13-11-9-7-5-2/h18H,4-17H2,1-3H3.
What are the key properties of (5-methyl-4-nonanoyloxyfuran-3-yl) nonanoate?
(5-methyl-4-nonanoyloxyfuran-3-yl) nonanoate has a molecular weight of 394.55 g/mol, XLogP of 6.90, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-4-nonanoyloxyfuran-3-yl) nonanoate is sourced from PubChem (CID 139797740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).