2-(2-nonanoyl-3-phenylmethoxyphenyl)acetic acid

C24H30O4 — CID 141184822

IUPAC2-(2-nonanoyl-3-phenylmethoxyphenyl)acetic acid
SMILESCCCCCCCCC(=O)c1c(CC(=O)O)cccc1OCc1ccccc1
InChIInChI=1S/C24H30O4/c1-2-3-4-5-6-10-15-21(25)24-20(17-23(26)27)14-11-16-22(24)28-18-19-12-8-7-9-13-19/h7-9,11-14,16H,2-6,10,15,17-18H2,1H3,(H,26,27)
InChIKeyAWVNREPQGJFXSS-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.83
Rot. Bonds13

About 2-(2-nonanoyl-3-phenylmethoxyphenyl)acetic acid

2-(2-nonanoyl-3-phenylmethoxyphenyl)acetic acid (PubChem CID 141184822) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is 2-(2-nonanoyl-3-phenylmethoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(2-nonanoyl-3-phenylmethoxyphenyl)acetic acid
PubChem CID141184822
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name2-(2-nonanoyl-3-phenylmethoxyphenyl)acetic acid
SMILESCCCCCCCCC(=O)c1c(CC(=O)O)cccc1OCc1ccccc1
InChIInChI=1S/C24H30O4/c1-2-3-4-5-6-10-15-21(25)24-20(17-23(26)27)14-11-16-22(24)28-18-19-12-8-7-9-13-19/h7-9,11-14,16H,2-6,10,15,17-18H2,1H3,(H,26,27)
InChIKeyAWVNREPQGJFXSS-UHFFFAOYSA-N
XLogP5.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-pentanoyl-3,5-bis(phenylmethoxy)phenyl]acetic acid
CID 141320094
1-(2-hydroxy-6-phenylmethoxyphenyl)hexadecane-1,3-dione
CID 563769
1-(2-hydroxy-3,4-dimethoxy-6-phenylmethoxyphenyl)dodecan-1-one
CID 14873626
1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one
CID 141320093
ethyl 2-[2-nonanoyl-3,4,5-tris(phenylmethoxy)phenyl]acetate
CID 141184839
1-(2,6-dimethoxyphenyl)decan-1-one
CID 114966448
2-(2-methyl-6-phenylmethoxyphenyl)acetic acid
CID 14519888
11-(3,4-dimethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)undecan-1-one
CID 166545050
benzyl heptadecanoate
CID 522569
2-[3,5-bis(phenylmethoxy)-2-propanoylphenyl]acetic acid
CID 141320097
N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]hexadecanamide
CID 51060625
N-[(2-phenylmethoxyphenyl)methyl]octan-1-amine
CID 4722697

Frequently Asked Questions

What is the IUPAC name of 2-(2-nonanoyl-3-phenylmethoxyphenyl)acetic acid?
The IUPAC name of 2-(2-nonanoyl-3-phenylmethoxyphenyl)acetic acid (CID 141184822) is 2-(2-nonanoyl-3-phenylmethoxyphenyl)acetic acid.
What is the SMILES notation for 2-(2-nonanoyl-3-phenylmethoxyphenyl)acetic acid?
The canonical SMILES for 2-(2-nonanoyl-3-phenylmethoxyphenyl)acetic acid is CCCCCCCCC(=O)c1c(CC(=O)O)cccc1OCc1ccccc1.
What is the InChIKey of 2-(2-nonanoyl-3-phenylmethoxyphenyl)acetic acid?
The InChIKey is AWVNREPQGJFXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-2-3-4-5-6-10-15-21(25)24-20(17-23(26)27)14-11-16-22(24)28-18-19-12-8-7-9-13-19/h7-9,11-14,16H,2-6,10,15,17-18H2,1H3,(H,26,27).
What are the key properties of 2-(2-nonanoyl-3-phenylmethoxyphenyl)acetic acid?
2-(2-nonanoyl-3-phenylmethoxyphenyl)acetic acid has a molecular weight of 382.50 g/mol, XLogP of 5.83, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nonanoyl-3-phenylmethoxyphenyl)acetic acid is sourced from PubChem (CID 141184822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).