(5-ethyl-4-hydroxy-2-methylfuran-3-yl) tricosanoate

C30H54O4 — CID 54317363

IUPAC(5-ethyl-4-hydroxy-2-methylfuran-3-yl) tricosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1c(C)oc(CC)c1O
InChIInChI=1S/C30H54O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(31)34-30-26(3)33-27(5-2)29(30)32/h32H,4-25H2,1-3H3
InChIKeySPDZJAIQRUDJEI-UHFFFAOYSA-N
MW478.76 g/mol
LogP9.97
Rot. Bonds23

About (5-ethyl-4-hydroxy-2-methylfuran-3-yl) tricosanoate

(5-ethyl-4-hydroxy-2-methylfuran-3-yl) tricosanoate (PubChem CID 54317363) has the molecular formula C30H54O4 and a molecular weight of 478.76 g/mol. Its IUPAC name is (5-ethyl-4-hydroxy-2-methylfuran-3-yl) tricosanoate.

Molecular Properties

Compound Name(5-ethyl-4-hydroxy-2-methylfuran-3-yl) tricosanoate
PubChem CID54317363
Molecular FormulaC30H54O4
Molecular Weight478.76 g/mol
Exact Mass478.40
IUPAC Name(5-ethyl-4-hydroxy-2-methylfuran-3-yl) tricosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1c(C)oc(CC)c1O
InChIInChI=1S/C30H54O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(31)34-30-26(3)33-27(5-2)29(30)32/h32H,4-25H2,1-3H3
InChIKeySPDZJAIQRUDJEI-UHFFFAOYSA-N
XLogP9.97
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.76
LogP ≤ 59.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-dodecanoyloxy-5-ethyl-2-methylfuran-3-yl) dodecanoate
CID 139797721
(2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetracosanoate
CID 54476703
(2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetradecanoate
CID 54502078
(4-hydroxy-2,5-dimethylfuran-3-yl) hexanoate
CID 54451998
(2,5-dimethyl-4-nonanoyloxyfuran-3-yl) nonanoate
CID 139797741
(4-dodecanoyloxy-2,5-diethylfuran-3-yl) dodecanoate
CID 139797808
(4-dodecanoyloxy-2,5-dihydroxy-1H-pyrrol-3-yl) dodecanoate
CID 91232542
(5-methyl-4-nonanoyloxyfuran-3-yl) nonanoate
CID 139797740
(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
(2,4,6-trihydroxyphenyl) hexadecanoate
CID 70607644
(2,6-dihydroxyphenyl) (Z)-octadec-9-enoate
CID 70294873
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-4-hydroxy-2-methylfuran-3-yl) tricosanoate?
The IUPAC name of (5-ethyl-4-hydroxy-2-methylfuran-3-yl) tricosanoate (CID 54317363) is (5-ethyl-4-hydroxy-2-methylfuran-3-yl) tricosanoate.
What is the SMILES notation for (5-ethyl-4-hydroxy-2-methylfuran-3-yl) tricosanoate?
The canonical SMILES for (5-ethyl-4-hydroxy-2-methylfuran-3-yl) tricosanoate is CCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1c(C)oc(CC)c1O.
What is the InChIKey of (5-ethyl-4-hydroxy-2-methylfuran-3-yl) tricosanoate?
The InChIKey is SPDZJAIQRUDJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(31)34-30-26(3)33-27(5-2)29(30)32/h32H,4-25H2,1-3H3.
What are the key properties of (5-ethyl-4-hydroxy-2-methylfuran-3-yl) tricosanoate?
(5-ethyl-4-hydroxy-2-methylfuran-3-yl) tricosanoate has a molecular weight of 478.76 g/mol, XLogP of 9.97, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-4-hydroxy-2-methylfuran-3-yl) tricosanoate is sourced from PubChem (CID 54317363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).