2-methyl-2-(3-methylphenyl)-5-oxonon-8-ynoic acid

C17H20O3 — CID 171078869

IUPAC2-methyl-2-(3-methylphenyl)-5-oxonon-8-ynoic acid
SMILESC#CCCC(=O)CCC(C)(C(=O)O)c1cccc(C)c1
InChIInChI=1S/C17H20O3/c1-4-5-9-15(18)10-11-17(3,16(19)20)14-8-6-7-13(2)12-14/h1,6-8,12H,5,9-11H2,2-3H3,(H,19,20)
InChIKeyADZRUDPUZCUYRN-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.10
Rot. Bonds7

About 2-methyl-2-(3-methylphenyl)-5-oxonon-8-ynoic acid

2-methyl-2-(3-methylphenyl)-5-oxonon-8-ynoic acid (PubChem CID 171078869) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-methyl-2-(3-methylphenyl)-5-oxonon-8-ynoic acid.

Molecular Properties

Compound Name2-methyl-2-(3-methylphenyl)-5-oxonon-8-ynoic acid
PubChem CID171078869
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name2-methyl-2-(3-methylphenyl)-5-oxonon-8-ynoic acid
SMILESC#CCCC(=O)CCC(C)(C(=O)O)c1cccc(C)c1
InChIInChI=1S/C17H20O3/c1-4-5-9-15(18)10-11-17(3,16(19)20)14-8-6-7-13(2)12-14/h1,6-8,12H,5,9-11H2,2-3H3,(H,19,20)
InChIKeyADZRUDPUZCUYRN-UHFFFAOYSA-N
XLogP3.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenyl)-2-methyloct-7-ynoic acid
CID 171079303
ethane;methyl 2-methyl-2-(3-methylphenyl)oct-7-ynoate
CID 171079377
2-(3-iodophenyl)-2,5,5-trimethylnon-8-ynoic acid
CID 176852604
2-methyl-2-(3-methylphenyl)pent-4-enoic acid
CID 117049190
1-bromo-3,7,7-trimethyl-3-(3-methylphenyl)dec-9-yn-2-one
CID 171078953
N',2,7,7-tetramethyl-2-(3-methylphenyl)non-8-ynehydrazide
CID 171078875
2-(3-cyanophenyl)-2-methylpentanedioic acid
CID 117050144
methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate
CID 171077022
8-acetyloxy-9-amino-2-methyl-2-(3-methylphenyl)nonanoic acid
CID 171078243
5-acetyloxy-2-(3-iodophenyl)-2-methylnon-8-ynoic acid
CID 171079641
2,7-dimethyl-2-(3-methylphenyl)-7-(2-oxo-1,3-oxazolidin-5-yl)octanoic acid
CID 171078731
2-(3-hydroxyphenyl)-2-methylpentanoic acid
CID 150101497

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-methylphenyl)-5-oxonon-8-ynoic acid?
The IUPAC name of 2-methyl-2-(3-methylphenyl)-5-oxonon-8-ynoic acid (CID 171078869) is 2-methyl-2-(3-methylphenyl)-5-oxonon-8-ynoic acid.
What is the SMILES notation for 2-methyl-2-(3-methylphenyl)-5-oxonon-8-ynoic acid?
The canonical SMILES for 2-methyl-2-(3-methylphenyl)-5-oxonon-8-ynoic acid is C#CCCC(=O)CCC(C)(C(=O)O)c1cccc(C)c1.
What is the InChIKey of 2-methyl-2-(3-methylphenyl)-5-oxonon-8-ynoic acid?
The InChIKey is ADZRUDPUZCUYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-4-5-9-15(18)10-11-17(3,16(19)20)14-8-6-7-13(2)12-14/h1,6-8,12H,5,9-11H2,2-3H3,(H,19,20).
What are the key properties of 2-methyl-2-(3-methylphenyl)-5-oxonon-8-ynoic acid?
2-methyl-2-(3-methylphenyl)-5-oxonon-8-ynoic acid has a molecular weight of 272.34 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-methylphenyl)-5-oxonon-8-ynoic acid is sourced from PubChem (CID 171078869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).