16-(4-methoxyphenoxy)hexadeca-5,8,11,14-tetraynoic acid

C23H22O4 — CID 19849502

IUPAC16-(4-methoxyphenoxy)hexadeca-5,8,11,14-tetraynoic acid
SMILESCOc1ccc(OCC#CCC#CCC#CCC#CCCCC(=O)O)cc1
InChIInChI=1S/C23H22O4/c1-26-21-16-18-22(19-17-21)27-20-14-12-10-8-6-4-2-3-5-7-9-11-13-15-23(24)25/h16-19H,4-5,10-11,13,15,20H2,1H3,(H,24,25)
InChIKeyDOTNGQUAXSMLPJ-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.51
Rot. Bonds6

About 16-(4-methoxyphenoxy)hexadeca-5,8,11,14-tetraynoic acid

16-(4-methoxyphenoxy)hexadeca-5,8,11,14-tetraynoic acid (PubChem CID 19849502) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 16-(4-methoxyphenoxy)hexadeca-5,8,11,14-tetraynoic acid.

Molecular Properties

Compound Name16-(4-methoxyphenoxy)hexadeca-5,8,11,14-tetraynoic acid
PubChem CID19849502
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Name16-(4-methoxyphenoxy)hexadeca-5,8,11,14-tetraynoic acid
SMILESCOc1ccc(OCC#CCC#CCC#CCC#CCCCC(=O)O)cc1
InChIInChI=1S/C23H22O4/c1-26-21-16-18-22(19-17-21)27-20-14-12-10-8-6-4-2-3-5-7-9-11-13-15-23(24)25/h16-19H,4-5,10-11,13,15,20H2,1H3,(H,24,25)
InChIKeyDOTNGQUAXSMLPJ-UHFFFAOYSA-N
XLogP3.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[2-(4-methoxyphenoxy)acetyl]hydrazinyl]-5-oxopentanoic acid
CID 4949711
N-[4-(4-methoxyphenoxy)but-2-ynyl]cyclohexanamine;oxalic acid
CID 2944317
4-[2-(4-methoxyphenoxy)ethylcarbamoylamino]butanoic acid
CID 28511511
octadeca-6,9,12-triynoic acid
CID 5312682
6-(4-methoxyanilino)-6-oxohexanoic acid
CID 19422065
4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247341
octadeca-9,12-diynoic acid
CID 1931
4-(3,5-dimethoxyphenoxy)butanoic acid
CID 43351586
4-(4-methoxyphenoxy)-3-methylbutanoic acid
CID 112508051
5-(4-cyanophenoxy)pentanoic acid
CID 18767503
tert-butyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium
CID 2194762
N-[4-(4-methoxyphenoxy)but-2-ynyl]cyclopentanamine
CID 2195603

Frequently Asked Questions

What is the IUPAC name of 16-(4-methoxyphenoxy)hexadeca-5,8,11,14-tetraynoic acid?
The IUPAC name of 16-(4-methoxyphenoxy)hexadeca-5,8,11,14-tetraynoic acid (CID 19849502) is 16-(4-methoxyphenoxy)hexadeca-5,8,11,14-tetraynoic acid.
What is the SMILES notation for 16-(4-methoxyphenoxy)hexadeca-5,8,11,14-tetraynoic acid?
The canonical SMILES for 16-(4-methoxyphenoxy)hexadeca-5,8,11,14-tetraynoic acid is COc1ccc(OCC#CCC#CCC#CCC#CCCCC(=O)O)cc1.
What is the InChIKey of 16-(4-methoxyphenoxy)hexadeca-5,8,11,14-tetraynoic acid?
The InChIKey is DOTNGQUAXSMLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O4/c1-26-21-16-18-22(19-17-21)27-20-14-12-10-8-6-4-2-3-5-7-9-11-13-15-23(24)25/h16-19H,4-5,10-11,13,15,20H2,1H3,(H,24,25).
What are the key properties of 16-(4-methoxyphenoxy)hexadeca-5,8,11,14-tetraynoic acid?
16-(4-methoxyphenoxy)hexadeca-5,8,11,14-tetraynoic acid has a molecular weight of 362.43 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4-methoxyphenoxy)hexadeca-5,8,11,14-tetraynoic acid is sourced from PubChem (CID 19849502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).