ethyl 9-[(2R)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]nonanoate

C17H28O5 — CID 170988632

IUPACethyl 9-[(2R)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]nonanoate
SMILESCCOC(=O)CCCCCCCC[C@@]1(O)OC(=O)C(C)=C1C
InChIInChI=1S/C17H28O5/c1-4-21-15(18)11-9-7-5-6-8-10-12-17(20)14(3)13(2)16(19)22-17/h20H,4-12H2,1-3H3/t17-/m1/s1
InChIKeyAFKWSJXARQRQQG-QGZVFWFLSA-N
MW312.41 g/mol
LogP3.25
Rot. Bonds10

About ethyl 9-[(2R)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]nonanoate

ethyl 9-[(2R)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]nonanoate (PubChem CID 170988632) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is ethyl 9-[(2R)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]nonanoate.

Molecular Properties

Compound Nameethyl 9-[(2R)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]nonanoate
PubChem CID170988632
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Nameethyl 9-[(2R)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]nonanoate
SMILESCCOC(=O)CCCCCCCC[C@@]1(O)OC(=O)C(C)=C1C
InChIInChI=1S/C17H28O5/c1-4-21-15(18)11-9-7-5-6-8-10-12-17(20)14(3)13(2)16(19)22-17/h20H,4-12H2,1-3H3/t17-/m1/s1
InChIKeyAFKWSJXARQRQQG-QGZVFWFLSA-N
XLogP3.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 9-[(2R)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]nonanoate?
The IUPAC name of ethyl 9-[(2R)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]nonanoate (CID 170988632) is ethyl 9-[(2R)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]nonanoate.
What is the SMILES notation for ethyl 9-[(2R)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]nonanoate?
The canonical SMILES for ethyl 9-[(2R)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]nonanoate is CCOC(=O)CCCCCCCC[C@@]1(O)OC(=O)C(C)=C1C.
What is the InChIKey of ethyl 9-[(2R)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]nonanoate?
The InChIKey is AFKWSJXARQRQQG-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H28O5/c1-4-21-15(18)11-9-7-5-6-8-10-12-17(20)14(3)13(2)16(19)22-17/h20H,4-12H2,1-3H3/t17-/m1/s1.
What are the key properties of ethyl 9-[(2R)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]nonanoate?
ethyl 9-[(2R)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]nonanoate has a molecular weight of 312.41 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-[(2R)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]nonanoate is sourced from PubChem (CID 170988632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).