methyl 4-(5-octoxy-5-oxopentoxy)benzoate

C21H32O5 — CID 101216766

IUPACmethyl 4-(5-octoxy-5-oxopentoxy)benzoate
SMILESCCCCCCCCOC(=O)CCCCOc1ccc(C(=O)OC)cc1
InChIInChI=1S/C21H32O5/c1-3-4-5-6-7-9-17-26-20(22)11-8-10-16-25-19-14-12-18(13-15-19)21(23)24-2/h12-15H,3-11,16-17H2,1-2H3
InChIKeyWFBNKWIDQCYPHV-UHFFFAOYSA-N
MW364.48 g/mol
LogP4.93
Rot. Bonds14

About methyl 4-(5-octoxy-5-oxopentoxy)benzoate

methyl 4-(5-octoxy-5-oxopentoxy)benzoate (PubChem CID 101216766) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is methyl 4-(5-octoxy-5-oxopentoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(5-octoxy-5-oxopentoxy)benzoate
PubChem CID101216766
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Namemethyl 4-(5-octoxy-5-oxopentoxy)benzoate
SMILESCCCCCCCCOC(=O)CCCCOc1ccc(C(=O)OC)cc1
InChIInChI=1S/C21H32O5/c1-3-4-5-6-7-9-17-26-20(22)11-8-10-16-25-19-14-12-18(13-15-19)21(23)24-2/h12-15H,3-11,16-17H2,1-2H3
InChIKeyWFBNKWIDQCYPHV-UHFFFAOYSA-N
XLogP4.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 54.93
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 4-(4-propanoyloxybutoxy)benzoate
CID 58898433
7-bromoheptyl 4-decoxybenzoate
CID 176548793
ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
CID 24727585
methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate
CID 158222033
[4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate
CID 58019596
2-methoxyethyl 4-decoxybenzoate
CID 54021370
[(2S)-octan-2-yl] 4-[4-[4-(6-hexanoyloxyhexoxy)phenyl]phenyl]benzoate
CID 102152096
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-octoxybenzoate
CID 18955745
(4-methoxycarbonylphenyl) 4-butoxybenzoate
CID 2833476
[4-(6-propanoyloxyhexoxy)phenyl] 4-heptoxybenzoate
CID 143562432
methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
CID 158882283

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-octoxy-5-oxopentoxy)benzoate?
The IUPAC name of methyl 4-(5-octoxy-5-oxopentoxy)benzoate (CID 101216766) is methyl 4-(5-octoxy-5-oxopentoxy)benzoate.
What is the SMILES notation for methyl 4-(5-octoxy-5-oxopentoxy)benzoate?
The canonical SMILES for methyl 4-(5-octoxy-5-oxopentoxy)benzoate is CCCCCCCCOC(=O)CCCCOc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(5-octoxy-5-oxopentoxy)benzoate?
The InChIKey is WFBNKWIDQCYPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-3-4-5-6-7-9-17-26-20(22)11-8-10-16-25-19-14-12-18(13-15-19)21(23)24-2/h12-15H,3-11,16-17H2,1-2H3.
What are the key properties of methyl 4-(5-octoxy-5-oxopentoxy)benzoate?
methyl 4-(5-octoxy-5-oxopentoxy)benzoate has a molecular weight of 364.48 g/mol, XLogP of 4.93, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-octoxy-5-oxopentoxy)benzoate is sourced from PubChem (CID 101216766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).