methyl 3-[[3-(6-acetyloxyhexyl)phenoxy]methyl]benzoate

C23H28O5 — CID 70511977

IUPACmethyl 3-[[3-(6-acetyloxyhexyl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1cccc(COc2cccc(CCCCCCOC(C)=O)c2)c1
InChIInChI=1S/C23H28O5/c1-18(24)27-14-6-4-3-5-9-19-10-8-13-22(16-19)28-17-20-11-7-12-21(15-20)23(25)26-2/h7-8,10-13,15-16H,3-6,9,14,17H2,1-2H3
InChIKeyKGGUTOCIZVDRJT-UHFFFAOYSA-N
MW384.47 g/mol
LogP4.72
Rot. Bonds11

About methyl 3-[[3-(6-acetyloxyhexyl)phenoxy]methyl]benzoate

methyl 3-[[3-(6-acetyloxyhexyl)phenoxy]methyl]benzoate (PubChem CID 70511977) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is methyl 3-[[3-(6-acetyloxyhexyl)phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(6-acetyloxyhexyl)phenoxy]methyl]benzoate
PubChem CID70511977
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Namemethyl 3-[[3-(6-acetyloxyhexyl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1cccc(COc2cccc(CCCCCCOC(C)=O)c2)c1
InChIInChI=1S/C23H28O5/c1-18(24)27-14-6-4-3-5-9-19-10-8-13-22(16-19)28-17-20-11-7-12-21(15-20)23(25)26-2/h7-8,10-13,15-16H,3-6,9,14,17H2,1-2H3
InChIKeyKGGUTOCIZVDRJT-UHFFFAOYSA-N
XLogP4.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate
CID 10043723
methyl 3-(4-hydroxybutyl)benzoate
CID 25172820
methyl 3-[2-(4-phenylmethoxyphenyl)ethyl]benzoate
CID 175245532
methyl 3-[[3-(acetyloxymethyl)phenoxy]methyl]-5-(3-cyanophenyl)benzoate
CID 139925060
methyl 3-octoxybenzoate
CID 72706029
methyl 3-(2-aminoethyl)benzoate
CID 10511548
methyl 3-(5-oxopentyl)benzoate
CID 13244315
dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate
CID 19930284
methyl 3-propylbenzoate
CID 12861009
acetyl 3-octylbenzoate
CID 57291540
8-(3-methoxycarbonylphenoxy)octyl pyridine-3-carboxylate
CID 11531112
methyl 3-[(4-amino-3-nitrophenoxy)methyl]benzoate
CID 10662091

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(6-acetyloxyhexyl)phenoxy]methyl]benzoate?
The IUPAC name of methyl 3-[[3-(6-acetyloxyhexyl)phenoxy]methyl]benzoate (CID 70511977) is methyl 3-[[3-(6-acetyloxyhexyl)phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-(6-acetyloxyhexyl)phenoxy]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-(6-acetyloxyhexyl)phenoxy]methyl]benzoate is COC(=O)c1cccc(COc2cccc(CCCCCCOC(C)=O)c2)c1.
What is the InChIKey of methyl 3-[[3-(6-acetyloxyhexyl)phenoxy]methyl]benzoate?
The InChIKey is KGGUTOCIZVDRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O5/c1-18(24)27-14-6-4-3-5-9-19-10-8-13-22(16-19)28-17-20-11-7-12-21(15-20)23(25)26-2/h7-8,10-13,15-16H,3-6,9,14,17H2,1-2H3.
What are the key properties of methyl 3-[[3-(6-acetyloxyhexyl)phenoxy]methyl]benzoate?
methyl 3-[[3-(6-acetyloxyhexyl)phenoxy]methyl]benzoate has a molecular weight of 384.47 g/mol, XLogP of 4.72, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(6-acetyloxyhexyl)phenoxy]methyl]benzoate is sourced from PubChem (CID 70511977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).