[4-(3-hydroxy-1-phenylpropyl)phenyl] 4-methylpentanoate

C21H26O3 — CID 70213206

IUPAC[4-(3-hydroxy-1-phenylpropyl)phenyl] 4-methylpentanoate
SMILESCC(C)CCC(=O)Oc1ccc(C(CCO)c2ccccc2)cc1
InChIInChI=1S/C21H26O3/c1-16(2)8-13-21(23)24-19-11-9-18(10-12-19)20(14-15-22)17-6-4-3-5-7-17/h3-7,9-12,16,20,22H,8,13-15H2,1-2H3
InChIKeyFRJORPCQLLRFKU-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.54
Rot. Bonds8

About [4-(3-hydroxy-1-phenylpropyl)phenyl] 4-methylpentanoate

[4-(3-hydroxy-1-phenylpropyl)phenyl] 4-methylpentanoate (PubChem CID 70213206) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is [4-(3-hydroxy-1-phenylpropyl)phenyl] 4-methylpentanoate.

Molecular Properties

Compound Name[4-(3-hydroxy-1-phenylpropyl)phenyl] 4-methylpentanoate
PubChem CID70213206
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name[4-(3-hydroxy-1-phenylpropyl)phenyl] 4-methylpentanoate
SMILESCC(C)CCC(=O)Oc1ccc(C(CCO)c2ccccc2)cc1
InChIInChI=1S/C21H26O3/c1-16(2)8-13-21(23)24-19-11-9-18(10-12-19)20(14-15-22)17-6-4-3-5-7-17/h3-7,9-12,16,20,22H,8,13-15H2,1-2H3
InChIKeyFRJORPCQLLRFKU-UHFFFAOYSA-N
XLogP4.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) 4-methylpentanoate
CID 78780467
methyl 5,5-diphenylpentanoate
CID 10923549
(3-methylphenyl) 4-methylpentanoate
CID 78776851
(2-methylphenyl) 4-methylpentanoate
CID 78776879
[2-(4-methylpentanoyloxy)-3-phenoxyphenyl] 4-methylpentanoate
CID 90025074
(3,5-dihydroxyphenyl) 4-methylpentanoate
CID 175149817
methyl 4-methylpentanoate;methyl 3-phenylpropanoate
CID 174923229
(4-propan-2-ylphenyl) 2-phenylacetate
CID 917902
(4-hexanoyloxyphenyl) 6-methylheptanoate
CID 90025283
(4-phenylphenyl) 3-(4-propan-2-ylphenyl)propanoate
CID 19221602
[4-[(1R)-1-phenylbutyl]phenyl] 2,2-dimethylpropanoate
CID 73413074
3,3-diphenylpropan-1-ol;N-(2-methylpropyl)formamide
CID 19909929

Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxy-1-phenylpropyl)phenyl] 4-methylpentanoate?
The IUPAC name of [4-(3-hydroxy-1-phenylpropyl)phenyl] 4-methylpentanoate (CID 70213206) is [4-(3-hydroxy-1-phenylpropyl)phenyl] 4-methylpentanoate.
What is the SMILES notation for [4-(3-hydroxy-1-phenylpropyl)phenyl] 4-methylpentanoate?
The canonical SMILES for [4-(3-hydroxy-1-phenylpropyl)phenyl] 4-methylpentanoate is CC(C)CCC(=O)Oc1ccc(C(CCO)c2ccccc2)cc1.
What is the InChIKey of [4-(3-hydroxy-1-phenylpropyl)phenyl] 4-methylpentanoate?
The InChIKey is FRJORPCQLLRFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-16(2)8-13-21(23)24-19-11-9-18(10-12-19)20(14-15-22)17-6-4-3-5-7-17/h3-7,9-12,16,20,22H,8,13-15H2,1-2H3.
What are the key properties of [4-(3-hydroxy-1-phenylpropyl)phenyl] 4-methylpentanoate?
[4-(3-hydroxy-1-phenylpropyl)phenyl] 4-methylpentanoate has a molecular weight of 326.44 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxy-1-phenylpropyl)phenyl] 4-methylpentanoate is sourced from PubChem (CID 70213206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).