5-acetyloxy-2-(3-iodophenyl)-2-methylnon-8-ynoic acid

C18H21IO4 — CID 171079641

IUPAC5-acetyloxy-2-(3-iodophenyl)-2-methylnon-8-ynoic acid
SMILESC#CCCC(CCC(C)(C(=O)O)c1cccc(I)c1)OC(C)=O
InChIInChI=1S/C18H21IO4/c1-4-5-9-16(23-13(2)20)10-11-18(3,17(21)22)14-7-6-8-15(19)12-14/h1,6-8,12,16H,5,9-11H2,2-3H3,(H,21,22)
InChIKeyJNGWEPWOLAGBSS-UHFFFAOYSA-N
MW428.27 g/mol
LogP3.76
Rot. Bonds8

About 5-acetyloxy-2-(3-iodophenyl)-2-methylnon-8-ynoic acid

5-acetyloxy-2-(3-iodophenyl)-2-methylnon-8-ynoic acid (PubChem CID 171079641) has the molecular formula C18H21IO4 and a molecular weight of 428.27 g/mol. Its IUPAC name is 5-acetyloxy-2-(3-iodophenyl)-2-methylnon-8-ynoic acid.

Molecular Properties

Compound Name5-acetyloxy-2-(3-iodophenyl)-2-methylnon-8-ynoic acid
PubChem CID171079641
Molecular FormulaC18H21IO4
Molecular Weight428.27 g/mol
Exact Mass428.05
IUPAC Name5-acetyloxy-2-(3-iodophenyl)-2-methylnon-8-ynoic acid
SMILESC#CCCC(CCC(C)(C(=O)O)c1cccc(I)c1)OC(C)=O
InChIInChI=1S/C18H21IO4/c1-4-5-9-16(23-13(2)20)10-11-18(3,17(21)22)14-7-6-8-15(19)12-14/h1,6-8,12,16H,5,9-11H2,2-3H3,(H,21,22)
InChIKeyJNGWEPWOLAGBSS-UHFFFAOYSA-N
XLogP3.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.27
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-iodophenyl)-2,5,5-trimethylnon-8-ynoic acid
CID 176852604
6-hydroxy-2-(3-iodophenyl)-2,5-dimethylhexanoic acid
CID 174252401
2-(3-iodophenyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoic acid
CID 174251344
2-(3-iodophenyl)-4-(2-isocyanopropan-2-yloxy)-2-methylbutanoic acid
CID 176798860
8-acetyloxy-9-amino-2-methyl-2-(3-methylphenyl)nonanoic acid
CID 171078243
2-(3-bromophenyl)-2-methyloct-7-ynoic acid
CID 171079303
2-methyl-2-(3-methylphenyl)-5-oxonon-8-ynoic acid
CID 171078869
(2R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(3-iodophenyl)-2,7,7-trimethyloctanoic acid
CID 171078820
[8-bromo-6-(3-iodophenyl)-2,2,6-trimethyl-7-oxooctyl] acetate
CID 171076997
methyl 9-hydroxy-2-(3-iodophenyl)-2,5-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
CID 171079011
1,1,1-triphenylbut-3-yn-2-yl acetate
CID 101488168
5-amino-2-(3-methoxyphenyl)-2-methylpentanoic acid
CID 117049749

Frequently Asked Questions

What is the IUPAC name of 5-acetyloxy-2-(3-iodophenyl)-2-methylnon-8-ynoic acid?
The IUPAC name of 5-acetyloxy-2-(3-iodophenyl)-2-methylnon-8-ynoic acid (CID 171079641) is 5-acetyloxy-2-(3-iodophenyl)-2-methylnon-8-ynoic acid.
What is the SMILES notation for 5-acetyloxy-2-(3-iodophenyl)-2-methylnon-8-ynoic acid?
The canonical SMILES for 5-acetyloxy-2-(3-iodophenyl)-2-methylnon-8-ynoic acid is C#CCCC(CCC(C)(C(=O)O)c1cccc(I)c1)OC(C)=O.
What is the InChIKey of 5-acetyloxy-2-(3-iodophenyl)-2-methylnon-8-ynoic acid?
The InChIKey is JNGWEPWOLAGBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IO4/c1-4-5-9-16(23-13(2)20)10-11-18(3,17(21)22)14-7-6-8-15(19)12-14/h1,6-8,12,16H,5,9-11H2,2-3H3,(H,21,22).
What are the key properties of 5-acetyloxy-2-(3-iodophenyl)-2-methylnon-8-ynoic acid?
5-acetyloxy-2-(3-iodophenyl)-2-methylnon-8-ynoic acid has a molecular weight of 428.27 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxy-2-(3-iodophenyl)-2-methylnon-8-ynoic acid is sourced from PubChem (CID 171079641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).