diphenyl nonanedioate

C21H24O4 — CID 18428919

IUPACdiphenyl nonanedioate
SMILESO=C(CCCCCCCC(=O)Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C21H24O4/c22-20(24-18-12-6-4-7-13-18)16-10-2-1-3-11-17-21(23)25-19-14-8-5-9-15-19/h4-9,12-15H,1-3,10-11,16-17H2
InChIKeyOPDNNKCDHDLBCJ-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.93
Rot. Bonds10

About diphenyl nonanedioate

diphenyl nonanedioate (PubChem CID 18428919) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is diphenyl nonanedioate.

Molecular Properties

Compound Namediphenyl nonanedioate
PubChem CID18428919
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Namediphenyl nonanedioate
SMILESO=C(CCCCCCCC(=O)Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C21H24O4/c22-20(24-18-12-6-4-7-13-18)16-10-2-1-3-11-17-21(23)25-19-14-8-5-9-15-19/h4-9,12-15H,1-3,10-11,16-17H2
InChIKeyOPDNNKCDHDLBCJ-UHFFFAOYSA-N
XLogP4.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

52-oxo-52-phenoxydopentacontanoic acid
CID 139682709
50-oxo-50-phenoxypentacontanoic acid
CID 139682644
44-oxo-44-phenoxytetratetracontanoic acid
CID 139683012
59-oxo-59-phenoxynonapentacontanoic acid
CID 139682621
phenyl triacontanoate
CID 54018873
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl 6-aminohexanoate
CID 67610552
phenyl dopentacontanoate
CID 139682818
mercury;phenyl octadecanoate
CID 158061503
alumane;phenyl octadecanoate
CID 173442753

Frequently Asked Questions

What is the IUPAC name of diphenyl nonanedioate?
The IUPAC name of diphenyl nonanedioate (CID 18428919) is diphenyl nonanedioate.
What is the SMILES notation for diphenyl nonanedioate?
The canonical SMILES for diphenyl nonanedioate is O=C(CCCCCCCC(=O)Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of diphenyl nonanedioate?
The InChIKey is OPDNNKCDHDLBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c22-20(24-18-12-6-4-7-13-18)16-10-2-1-3-11-17-21(23)25-19-14-8-5-9-15-19/h4-9,12-15H,1-3,10-11,16-17H2.
What are the key properties of diphenyl nonanedioate?
diphenyl nonanedioate has a molecular weight of 340.42 g/mol, XLogP of 4.93, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl nonanedioate is sourced from PubChem (CID 18428919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).