[3,5-bis(3-hydroxypropoxy)phenyl]methyl benzoate

C20H24O6 — CID 68504536

IUPAC[3,5-bis(3-hydroxypropoxy)phenyl]methyl benzoate
SMILESO=C(OCc1cc(OCCCO)cc(OCCCO)c1)c1ccccc1
InChIInChI=1S/C20H24O6/c21-8-4-10-24-18-12-16(13-19(14-18)25-11-5-9-22)15-26-20(23)17-6-2-1-3-7-17/h1-3,6-7,12-14,21-22H,4-5,8-11,15H2
InChIKeyDCYKXLHEEPOBME-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.57
Rot. Bonds11

About [3,5-bis(3-hydroxypropoxy)phenyl]methyl benzoate

[3,5-bis(3-hydroxypropoxy)phenyl]methyl benzoate (PubChem CID 68504536) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is [3,5-bis(3-hydroxypropoxy)phenyl]methyl benzoate.

Molecular Properties

Compound Name[3,5-bis(3-hydroxypropoxy)phenyl]methyl benzoate
PubChem CID68504536
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name[3,5-bis(3-hydroxypropoxy)phenyl]methyl benzoate
SMILESO=C(OCc1cc(OCCCO)cc(OCCCO)c1)c1ccccc1
InChIInChI=1S/C20H24O6/c21-8-4-10-24-18-12-16(13-19(14-18)25-11-5-9-22)15-26-20(23)17-6-2-1-3-7-17/h1-3,6-7,12-14,21-22H,4-5,8-11,15H2
InChIKeyDCYKXLHEEPOBME-UHFFFAOYSA-N
XLogP2.57
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(3-hydroxypropoxy)phenyl]methyl benzoate?
The IUPAC name of [3,5-bis(3-hydroxypropoxy)phenyl]methyl benzoate (CID 68504536) is [3,5-bis(3-hydroxypropoxy)phenyl]methyl benzoate.
What is the SMILES notation for [3,5-bis(3-hydroxypropoxy)phenyl]methyl benzoate?
The canonical SMILES for [3,5-bis(3-hydroxypropoxy)phenyl]methyl benzoate is O=C(OCc1cc(OCCCO)cc(OCCCO)c1)c1ccccc1.
What is the InChIKey of [3,5-bis(3-hydroxypropoxy)phenyl]methyl benzoate?
The InChIKey is DCYKXLHEEPOBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O6/c21-8-4-10-24-18-12-16(13-19(14-18)25-11-5-9-22)15-26-20(23)17-6-2-1-3-7-17/h1-3,6-7,12-14,21-22H,4-5,8-11,15H2.
What are the key properties of [3,5-bis(3-hydroxypropoxy)phenyl]methyl benzoate?
[3,5-bis(3-hydroxypropoxy)phenyl]methyl benzoate has a molecular weight of 360.41 g/mol, XLogP of 2.57, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(3-hydroxypropoxy)phenyl]methyl benzoate is sourced from PubChem (CID 68504536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).