ethyl 8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridecanoate

C23H35IO5 — CID 22759222

IUPACethyl 8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridecanoate
SMILESCCOC(=O)CCCCCCC(CCCC(O)COc1cccc(I)c1)C(C)=O
InChIInChI=1S/C23H35IO5/c1-3-28-23(27)15-7-5-4-6-10-19(18(2)25)11-8-13-21(26)17-29-22-14-9-12-20(24)16-22/h9,12,14,16,19,21,26H,3-8,10-11,13,15,17H2,1-2H3
InChIKeyGHZXBYFIZJNKQO-UHFFFAOYSA-N
MW518.43 g/mol
LogP5.31
Rot. Bonds16

About ethyl 8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridecanoate

ethyl 8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridecanoate (PubChem CID 22759222) has the molecular formula C23H35IO5 and a molecular weight of 518.43 g/mol. Its IUPAC name is ethyl 8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridecanoate.

Molecular Properties

Compound Nameethyl 8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridecanoate
PubChem CID22759222
Molecular FormulaC23H35IO5
Molecular Weight518.43 g/mol
Exact Mass518.15
IUPAC Nameethyl 8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridecanoate
SMILESCCOC(=O)CCCCCCC(CCCC(O)COc1cccc(I)c1)C(C)=O
InChIInChI=1S/C23H35IO5/c1-3-28-23(27)15-7-5-4-6-10-19(18(2)25)11-8-13-21(26)17-29-22-14-9-12-20(24)16-22/h9,12,14,16,19,21,26H,3-8,10-11,13,15,17H2,1-2H3
InChIKeyGHZXBYFIZJNKQO-UHFFFAOYSA-N
XLogP5.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.43
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridecanoate?
The IUPAC name of ethyl 8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridecanoate (CID 22759222) is ethyl 8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridecanoate.
What is the SMILES notation for ethyl 8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridecanoate?
The canonical SMILES for ethyl 8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridecanoate is CCOC(=O)CCCCCCC(CCCC(O)COc1cccc(I)c1)C(C)=O.
What is the InChIKey of ethyl 8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridecanoate?
The InChIKey is GHZXBYFIZJNKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35IO5/c1-3-28-23(27)15-7-5-4-6-10-19(18(2)25)11-8-13-21(26)17-29-22-14-9-12-20(24)16-22/h9,12,14,16,19,21,26H,3-8,10-11,13,15,17H2,1-2H3.
What are the key properties of ethyl 8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridecanoate?
ethyl 8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridecanoate has a molecular weight of 518.43 g/mol, XLogP of 5.31, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridecanoate is sourced from PubChem (CID 22759222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).