methyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate

C23H30O3 — CID 10043723

IUPACmethyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate
SMILESCOC(=O)c1cccc(CCCCCCc2cccc(CCCO)c2)c1
InChIInChI=1S/C23H30O3/c1-26-23(25)22-15-7-13-21(18-22)10-5-3-2-4-9-19-11-6-12-20(17-19)14-8-16-24/h6-7,11-13,15,17-18,24H,2-5,8-10,14,16H2,1H3
InChIKeyYOKXMMOAICILJX-UHFFFAOYSA-N
MW354.49 g/mol
LogP4.74
Rot. Bonds11

About methyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate

methyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate (PubChem CID 10043723) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is methyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate
PubChem CID10043723
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Namemethyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate
SMILESCOC(=O)c1cccc(CCCCCCc2cccc(CCCO)c2)c1
InChIInChI=1S/C23H30O3/c1-26-23(25)22-15-7-13-21(18-22)10-5-3-2-4-9-19-11-6-12-20(17-19)14-8-16-24/h6-7,11-13,15,17-18,24H,2-5,8-10,14,16H2,1H3
InChIKeyYOKXMMOAICILJX-UHFFFAOYSA-N
XLogP4.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.74
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

methyl 3-(4-hydroxybutyl)benzoate
CID 25172820
methyl 3-(5-oxopentyl)benzoate
CID 13244315
methyl 3-propylbenzoate
CID 12861009
methyl 3-(2-aminoethyl)benzoate
CID 10511548
propyl 3-(3-hydroxypropyl)benzoate
CID 10443536
methyl 3-[2-(methylamino)ethyl]benzoate
CID 59419935
methyl 3-[3-(4-methylpiperazin-1-yl)propyl]benzoate
CID 170862443
methyl 3-[(4S)-4,5-diamino-5-oxopentyl]benzoate;hydrochloride
CID 69266366
acetyl 3-octylbenzoate
CID 57291540
methyl 3-[[3-(6-acetyloxyhexyl)phenoxy]methyl]benzoate
CID 70511977
3-[3-(methoxymethyl)phenyl]propan-1-ol
CID 117278462
methyl 3-(6-hydroxyhexylcarbamoyl)benzoate
CID 108799701

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate?
The IUPAC name of methyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate (CID 10043723) is methyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate.
What is the SMILES notation for methyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate?
The canonical SMILES for methyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate is COC(=O)c1cccc(CCCCCCc2cccc(CCCO)c2)c1.
What is the InChIKey of methyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate?
The InChIKey is YOKXMMOAICILJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3/c1-26-23(25)22-15-7-13-21(18-22)10-5-3-2-4-9-19-11-6-12-20(17-19)14-8-16-24/h6-7,11-13,15,17-18,24H,2-5,8-10,14,16H2,1H3.
What are the key properties of methyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate?
methyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate has a molecular weight of 354.49 g/mol, XLogP of 4.74, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate is sourced from PubChem (CID 10043723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).