(Z)-8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridec-5-enoic acid

C21H29IO5 — CID 70628652

IUPAC(Z)-8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridec-5-enoic acid
SMILESCC(=O)C(C/C=C\CCCC(=O)O)CCCC(O)COc1cccc(I)c1
InChIInChI=1S/C21H29IO5/c1-16(23)17(8-4-2-3-5-13-21(25)26)9-6-11-19(24)15-27-20-12-7-10-18(22)14-20/h2,4,7,10,12,14,17,19,24H,3,5-6,8-9,11,13,15H2,1H3,(H,25,26)/b4-2-
InChIKeyYLERMIJMCDEBID-RQOWECAXSA-N
MW488.36 g/mol
LogP4.61
Rot. Bonds14

About (Z)-8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridec-5-enoic acid

(Z)-8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridec-5-enoic acid (PubChem CID 70628652) has the molecular formula C21H29IO5 and a molecular weight of 488.36 g/mol. Its IUPAC name is (Z)-8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridec-5-enoic acid.

Molecular Properties

Compound Name(Z)-8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridec-5-enoic acid
PubChem CID70628652
Molecular FormulaC21H29IO5
Molecular Weight488.36 g/mol
Exact Mass488.11
IUPAC Name(Z)-8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridec-5-enoic acid
SMILESCC(=O)C(C/C=C\CCCC(=O)O)CCCC(O)COc1cccc(I)c1
InChIInChI=1S/C21H29IO5/c1-16(23)17(8-4-2-3-5-13-21(25)26)9-6-11-19(24)15-27-20-12-7-10-18(22)14-20/h2,4,7,10,12,14,17,19,24H,3,5-6,8-9,11,13,15H2,1H3,(H,25,26)/b4-2-
InChIKeyYLERMIJMCDEBID-RQOWECAXSA-N
XLogP4.61
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.36
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-8-acetyl-13-[3-(dimethylamino)phenoxy]-12-hydroxytridec-5-enoic acid
CID 70628899
8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoic acid
CID 22759273
(Z)-13-(3-ethylphenoxy)-12-hydroxy-8-(1-hydroxyethyl)tridec-5-enoic acid
CID 70628780
ethyl 8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridecanoate
CID 22759222
8-acetyl-13-(2-fluorophenoxy)-12-hydroxytridecanoic acid
CID 22759250
(Z)-7-[(1S,2R,3R,5S)-2-[(2S)-3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6438715
ethyl 8-acetyl-12-hydroxy-13-(3-methylsulfonylphenoxy)tridecanoate
CID 22759213
8-acetyl-13-(2,4-dichlorophenoxy)-12-hydroxytridec-5-ynoic acid
CID 22759282
6-[3-(methoxymethoxy)phenyl]hex-5-enoic acid
CID 139922099
1-(3-iodophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 14099143
4-(3-iodophenoxy)butan-2-one
CID 62031790
1-(3-chlorophenoxy)but-3-en-2-ol;(Z)-7-(2,4-dihydroxycyclopentyl)hept-5-enoic acid
CID 177175760

Frequently Asked Questions

What is the IUPAC name of (Z)-8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridec-5-enoic acid?
The IUPAC name of (Z)-8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridec-5-enoic acid (CID 70628652) is (Z)-8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridec-5-enoic acid.
What is the SMILES notation for (Z)-8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridec-5-enoic acid?
The canonical SMILES for (Z)-8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridec-5-enoic acid is CC(=O)C(C/C=C\CCCC(=O)O)CCCC(O)COc1cccc(I)c1.
What is the InChIKey of (Z)-8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridec-5-enoic acid?
The InChIKey is YLERMIJMCDEBID-RQOWECAXSA-N. The full InChI is InChI=1S/C21H29IO5/c1-16(23)17(8-4-2-3-5-13-21(25)26)9-6-11-19(24)15-27-20-12-7-10-18(22)14-20/h2,4,7,10,12,14,17,19,24H,3,5-6,8-9,11,13,15H2,1H3,(H,25,26)/b4-2-.
What are the key properties of (Z)-8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridec-5-enoic acid?
(Z)-8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridec-5-enoic acid has a molecular weight of 488.36 g/mol, XLogP of 4.61, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridec-5-enoic acid is sourced from PubChem (CID 70628652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).