1,3-dihydroxypropan-2-yl 6-(4-phenylphenyl)hexanoate

C21H26O4 — CID 56950596

IUPAC1,3-dihydroxypropan-2-yl 6-(4-phenylphenyl)hexanoate
SMILESO=C(CCCCCc1ccc(-c2ccccc2)cc1)OC(CO)CO
InChIInChI=1S/C21H26O4/c22-15-20(16-23)25-21(24)10-6-1-3-7-17-11-13-19(14-12-17)18-8-4-2-5-9-18/h2,4-5,8-9,11-14,20,22-23H,1,3,6-7,10,15-16H2
InChIKeyZDLSZSPJHZXEHK-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.35
Rot. Bonds10

About 1,3-dihydroxypropan-2-yl 6-(4-phenylphenyl)hexanoate

1,3-dihydroxypropan-2-yl 6-(4-phenylphenyl)hexanoate (PubChem CID 56950596) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl 6-(4-phenylphenyl)hexanoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl 6-(4-phenylphenyl)hexanoate
PubChem CID56950596
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name1,3-dihydroxypropan-2-yl 6-(4-phenylphenyl)hexanoate
SMILESO=C(CCCCCc1ccc(-c2ccccc2)cc1)OC(CO)CO
InChIInChI=1S/C21H26O4/c22-15-20(16-23)25-21(24)10-6-1-3-7-17-11-13-19(14-12-17)18-8-4-2-5-9-18/h2,4-5,8-9,11-14,20,22-23H,1,3,6-7,10,15-16H2
InChIKeyZDLSZSPJHZXEHK-UHFFFAOYSA-N
XLogP3.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1,3-dihydroxypropan-2-yl 6-(4-phenylphenyl)hexanoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl 6-(4-phenylphenyl)hexanoate (CID 56950596) is 1,3-dihydroxypropan-2-yl 6-(4-phenylphenyl)hexanoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl 6-(4-phenylphenyl)hexanoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl 6-(4-phenylphenyl)hexanoate is O=C(CCCCCc1ccc(-c2ccccc2)cc1)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl 6-(4-phenylphenyl)hexanoate?
The InChIKey is ZDLSZSPJHZXEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c22-15-20(16-23)25-21(24)10-6-1-3-7-17-11-13-19(14-12-17)18-8-4-2-5-9-18/h2,4-5,8-9,11-14,20,22-23H,1,3,6-7,10,15-16H2.
What are the key properties of 1,3-dihydroxypropan-2-yl 6-(4-phenylphenyl)hexanoate?
1,3-dihydroxypropan-2-yl 6-(4-phenylphenyl)hexanoate has a molecular weight of 342.44 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl 6-(4-phenylphenyl)hexanoate is sourced from PubChem (CID 56950596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).