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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Related Compounds

ethyl 8-acetyl-12-hydroxy-13-(3-methylsulfonylphenoxy)tridecanoate
CID 22759213
8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoic acid
CID 22759273
(Z)-8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridec-5-enoic acid
CID 70628652
ethyl 5-(3-iodophenyl)-5-oxopentanoate
CID 24727494
8-acetyl-13-(2-fluorophenoxy)-12-hydroxytridecanoic acid
CID 22759250
[(2S)-6-(3-formylphenoxy)-2-hydroxyhexyl] butanoate
CID 71426842
ethyl hexanoate;icosan-9-ol
CID 170307384
ethyl 9-hydroxyhexadecanoate
CID 129223650
3-(3-iodophenoxy)-2-methylpropanamide
CID 61400057
ethyl 10-(4-iodophenyl)undecanoate
CID 7458
ethyl 3-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propanoate
CID 15578590
ethyl 7-(3-ethoxyanilino)-7-oxoheptanoate
CID 139378123

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).