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

C31H56O4 — CID 54476703

IUPAC(2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1c(CC)oc(C)c1O
InChIInChI=1S/C31H56O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29(32)35-31-28(5-2)34-27(3)30(31)33/h33H,4-26H2,1-3H3
InChIKeyXMBXUJUVUIKZTQ-UHFFFAOYSA-N
MW492.79 g/mol
LogP10.36
Rot. Bonds24

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

(2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetracosanoate (PubChem CID 54476703) has the molecular formula C31H56O4 and a molecular weight of 492.79 g/mol. Its IUPAC name is (2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetracosanoate.

Molecular Properties

Compound Name(2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetracosanoate
PubChem CID54476703
Molecular FormulaC31H56O4
Molecular Weight492.79 g/mol
Exact Mass492.42
IUPAC Name(2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1c(CC)oc(C)c1O
InChIInChI=1S/C31H56O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29(32)35-31-28(5-2)34-27(3)30(31)33/h33H,4-26H2,1-3H3
InChIKeyXMBXUJUVUIKZTQ-UHFFFAOYSA-N
XLogP10.36
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.79
LogP ≤ 510.36
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

(2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetradecanoate
CID 54502078
(4-dodecanoyloxy-5-ethyl-2-methylfuran-3-yl) dodecanoate
CID 139797721
(5-ethyl-4-hydroxy-2-methylfuran-3-yl) tricosanoate
CID 54317363
(4-hydroxy-2,5-dimethylfuran-3-yl) hexanoate
CID 54451998
(4-dodecanoyloxy-2,5-diethylfuran-3-yl) dodecanoate
CID 139797808
(2,5-dimethyl-4-nonanoyloxyfuran-3-yl) nonanoate
CID 139797741
(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
(2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate
CID 135239615
(2,6-dihydroxyphenyl) (Z)-octadec-9-enoate
CID 70294873

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetracosanoate?
The IUPAC name of (2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetracosanoate (CID 54476703) is (2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetracosanoate.
What is the SMILES notation for (2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetracosanoate?
The canonical SMILES for (2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetracosanoate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1c(CC)oc(C)c1O.
What is the InChIKey of (2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetracosanoate?
The InChIKey is XMBXUJUVUIKZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29(32)35-31-28(5-2)34-27(3)30(31)33/h33H,4-26H2,1-3H3.
What are the key properties of (2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetracosanoate?
(2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetracosanoate has a molecular weight of 492.79 g/mol, XLogP of 10.36, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetracosanoate is sourced from PubChem (CID 54476703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).