3-[3-(3-hydroxypropoxy)propoxy]propyl benzoate

C16H24O5 — CID 170190930

IUPAC3-[3-(3-hydroxypropoxy)propoxy]propyl benzoate
SMILESO=C(OCCCOCCCOCCCO)c1ccccc1
InChIInChI=1S/C16H24O5/c17-9-4-10-19-11-5-12-20-13-6-14-21-16(18)15-7-2-1-3-8-15/h1-3,7-8,17H,4-6,9-14H2
InChIKeyLBAMEFAPLIZSCA-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.04
Rot. Bonds12

About 3-[3-(3-hydroxypropoxy)propoxy]propyl benzoate

3-[3-(3-hydroxypropoxy)propoxy]propyl benzoate (PubChem CID 170190930) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is 3-[3-(3-hydroxypropoxy)propoxy]propyl benzoate.

Molecular Properties

Compound Name3-[3-(3-hydroxypropoxy)propoxy]propyl benzoate
PubChem CID170190930
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name3-[3-(3-hydroxypropoxy)propoxy]propyl benzoate
SMILESO=C(OCCCOCCCOCCCO)c1ccccc1
InChIInChI=1S/C16H24O5/c17-9-4-10-19-11-5-12-20-13-6-14-21-16(18)15-7-2-1-3-8-15/h1-3,7-8,17H,4-6,9-14H2
InChIKeyLBAMEFAPLIZSCA-UHFFFAOYSA-N
XLogP2.04
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[3-(3-hydroxypropoxy)propyl] benzene-1,2-dicarboxylate
CID 142688933
4-hydroxybutyl 4-benzoylbenzoate
CID 126720860
benzoic acid;2-(2-benzoyloxyethoxy)ethyl benzoate
CID 162019063
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
(111C)butyl benzoate
CID 11994383
5-[5-(2,2,2-trifluoroacetyl)oxypentoxy]pentyl benzoate
CID 86099446
ethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;pentyl benzoate
CID 88992818
2-nonoxyethyl benzoate
CID 140608587
2-benzoyloxyethyl benzoate;ethene
CID 67969171
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-hydroxypropoxy)propoxy]propyl benzoate?
The IUPAC name of 3-[3-(3-hydroxypropoxy)propoxy]propyl benzoate (CID 170190930) is 3-[3-(3-hydroxypropoxy)propoxy]propyl benzoate.
What is the SMILES notation for 3-[3-(3-hydroxypropoxy)propoxy]propyl benzoate?
The canonical SMILES for 3-[3-(3-hydroxypropoxy)propoxy]propyl benzoate is O=C(OCCCOCCCOCCCO)c1ccccc1.
What is the InChIKey of 3-[3-(3-hydroxypropoxy)propoxy]propyl benzoate?
The InChIKey is LBAMEFAPLIZSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c17-9-4-10-19-11-5-12-20-13-6-14-21-16(18)15-7-2-1-3-8-15/h1-3,7-8,17H,4-6,9-14H2.
What are the key properties of 3-[3-(3-hydroxypropoxy)propoxy]propyl benzoate?
3-[3-(3-hydroxypropoxy)propoxy]propyl benzoate has a molecular weight of 296.36 g/mol, XLogP of 2.04, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-hydroxypropoxy)propoxy]propyl benzoate is sourced from PubChem (CID 170190930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).