[(3S)-nonan-3-yl] 4-(4-hydroxyphenyl)benzoate

C22H28O3 — CID 69223470

IUPAC[(3S)-nonan-3-yl] 4-(4-hydroxyphenyl)benzoate
SMILESCCCCCC[C@H](CC)OC(=O)c1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C22H28O3/c1-3-5-6-7-8-21(4-2)25-22(24)19-11-9-17(10-12-19)18-13-15-20(23)16-14-18/h9-16,21,23H,3-8H2,1-2H3/t21-/m0/s1
InChIKeyFGCGKRVTJFJJGU-NRFANRHFSA-N
MW340.46 g/mol
LogP5.97
Rot. Bonds9

About [(3S)-nonan-3-yl] 4-(4-hydroxyphenyl)benzoate

[(3S)-nonan-3-yl] 4-(4-hydroxyphenyl)benzoate (PubChem CID 69223470) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is [(3S)-nonan-3-yl] 4-(4-hydroxyphenyl)benzoate.

Molecular Properties

Compound Name[(3S)-nonan-3-yl] 4-(4-hydroxyphenyl)benzoate
PubChem CID69223470
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name[(3S)-nonan-3-yl] 4-(4-hydroxyphenyl)benzoate
SMILESCCCCCC[C@H](CC)OC(=O)c1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C22H28O3/c1-3-5-6-7-8-21(4-2)25-22(24)19-11-9-17(10-12-19)18-13-15-20(23)16-14-18/h9-16,21,23H,3-8H2,1-2H3/t21-/m0/s1
InChIKeyFGCGKRVTJFJJGU-NRFANRHFSA-N
XLogP5.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.97
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

[(3R)-nonan-3-yl] 4-(4-pentoxyphenyl)benzoate
CID 139740857
diheptan-3-yl benzene-1,4-dicarboxylate
CID 66810889
octan-3-yl benzoate
CID 12820016
[2-(4-hydroxybenzoyl)oxy-1-phenylhexadecan-5-yl] 4-hydroxybenzoate
CID 141363893
1-O-dodecyl 4-O-heptan-3-yl benzene-1,4-dicarboxylate
CID 91742372
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
1-O-(7-methyloctyl) 4-O-octan-3-yl benzene-1,4-dicarboxylate
CID 140638026
tridecan-5-yl 4-bromobenzoate
CID 603242
1-fluorodecan-2-yl 4-(4-octoxyphenyl)benzoate
CID 19013929
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
4-O-hexan-3-yl 1-O-undecyl benzene-1,4-dicarboxylate
CID 91741747

Frequently Asked Questions

What is the IUPAC name of [(3S)-nonan-3-yl] 4-(4-hydroxyphenyl)benzoate?
The IUPAC name of [(3S)-nonan-3-yl] 4-(4-hydroxyphenyl)benzoate (CID 69223470) is [(3S)-nonan-3-yl] 4-(4-hydroxyphenyl)benzoate.
What is the SMILES notation for [(3S)-nonan-3-yl] 4-(4-hydroxyphenyl)benzoate?
The canonical SMILES for [(3S)-nonan-3-yl] 4-(4-hydroxyphenyl)benzoate is CCCCCC[C@H](CC)OC(=O)c1ccc(-c2ccc(O)cc2)cc1.
What is the InChIKey of [(3S)-nonan-3-yl] 4-(4-hydroxyphenyl)benzoate?
The InChIKey is FGCGKRVTJFJJGU-NRFANRHFSA-N. The full InChI is InChI=1S/C22H28O3/c1-3-5-6-7-8-21(4-2)25-22(24)19-11-9-17(10-12-19)18-13-15-20(23)16-14-18/h9-16,21,23H,3-8H2,1-2H3/t21-/m0/s1.
What are the key properties of [(3S)-nonan-3-yl] 4-(4-hydroxyphenyl)benzoate?
[(3S)-nonan-3-yl] 4-(4-hydroxyphenyl)benzoate has a molecular weight of 340.46 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-nonan-3-yl] 4-(4-hydroxyphenyl)benzoate is sourced from PubChem (CID 69223470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).