phenyl 6-hydroxy-8-phenyloctanoate

C20H24O3 — CID 561941

IUPACphenyl 6-hydroxy-8-phenyloctanoate
SMILESO=C(CCCCC(O)CCc1ccccc1)Oc1ccccc1
InChIInChI=1S/C20H24O3/c21-18(16-15-17-9-3-1-4-10-17)11-7-8-14-20(22)23-19-12-5-2-6-13-19/h1-6,9-10,12-13,18,21H,7-8,11,14-16H2
InChIKeyKQZLSDGRVZPDQH-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.15
Rot. Bonds9

About phenyl 6-hydroxy-8-phenyloctanoate

phenyl 6-hydroxy-8-phenyloctanoate (PubChem CID 561941) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is phenyl 6-hydroxy-8-phenyloctanoate.

Molecular Properties

Compound Namephenyl 6-hydroxy-8-phenyloctanoate
PubChem CID561941
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Namephenyl 6-hydroxy-8-phenyloctanoate
SMILESO=C(CCCCC(O)CCc1ccccc1)Oc1ccccc1
InChIInChI=1S/C20H24O3/c21-18(16-15-17-9-3-1-4-10-17)11-7-8-14-20(22)23-19-12-5-2-6-13-19/h1-6,9-10,12-13,18,21H,7-8,11,14-16H2
InChIKeyKQZLSDGRVZPDQH-UHFFFAOYSA-N
XLogP4.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 5-phenylpentanoate
CID 10944973
diphenyl nonanedioate
CID 18428919
phenyl 4-hydroxyoctanoate
CID 174869154
CID 70464798
CID 70464798
formic acid;phenyl 4-phenylbutanoate
CID 70492478
50-oxo-50-phenoxypentacontanoic acid
CID 139682644
52-oxo-52-phenoxydopentacontanoic acid
CID 139682709
44-oxo-44-phenoxytetratetracontanoic acid
CID 139683012
59-oxo-59-phenoxynonapentacontanoic acid
CID 139682621
(4-hydroxyphenyl) 4-phenylbutanoate
CID 66680445
1,5-diphenylpentan-3-ol;hydrochloride
CID 139805992
phenyl 5-phenoxypentanoate
CID 54534861

Frequently Asked Questions

What is the IUPAC name of phenyl 6-hydroxy-8-phenyloctanoate?
The IUPAC name of phenyl 6-hydroxy-8-phenyloctanoate (CID 561941) is phenyl 6-hydroxy-8-phenyloctanoate.
What is the SMILES notation for phenyl 6-hydroxy-8-phenyloctanoate?
The canonical SMILES for phenyl 6-hydroxy-8-phenyloctanoate is O=C(CCCCC(O)CCc1ccccc1)Oc1ccccc1.
What is the InChIKey of phenyl 6-hydroxy-8-phenyloctanoate?
The InChIKey is KQZLSDGRVZPDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c21-18(16-15-17-9-3-1-4-10-17)11-7-8-14-20(22)23-19-12-5-2-6-13-19/h1-6,9-10,12-13,18,21H,7-8,11,14-16H2.
What are the key properties of phenyl 6-hydroxy-8-phenyloctanoate?
phenyl 6-hydroxy-8-phenyloctanoate has a molecular weight of 312.41 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 6-hydroxy-8-phenyloctanoate is sourced from PubChem (CID 561941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).