19-[3-[10-(3-nonanoylphenyl)-10-oxodecanoyl]phenyl]-10,19-dioxononadecanoic acid

C50H74O7 — CID 160612211

IUPAC19-[3-[10-(3-nonanoylphenyl)-10-oxodecanoyl]phenyl]-10,19-dioxononadecanoic acid
SMILESCCCCCCCCC(=O)c1cccc(C(=O)CCCCCCCCC(=O)c2cccc(C(=O)CCCCCCCCC(=O)CCCCCCCCC(=O)O)c2)c1
InChIInChI=1S/C50H74O7/c1-2-3-4-5-14-21-34-46(52)41-28-26-29-42(39-41)48(54)36-23-16-9-10-17-24-37-49(55)44-31-27-30-43(40-44)47(53)35-22-15-8-6-12-19-32-45(51)33-20-13-7-11-18-25-38-50(56)57/h26-31,39-40H,2-25,32-38H2,1H3,(H,56,57)
InChIKeyDNNNCUUNXBCHIJ-UHFFFAOYSA-N
MW787.14 g/mol
LogP13.88
Rot. Bonds38

About 19-[3-[10-(3-nonanoylphenyl)-10-oxodecanoyl]phenyl]-10,19-dioxononadecanoic acid

19-[3-[10-(3-nonanoylphenyl)-10-oxodecanoyl]phenyl]-10,19-dioxononadecanoic acid (PubChem CID 160612211) has the molecular formula C50H74O7 and a molecular weight of 787.14 g/mol. Its IUPAC name is 19-[3-[10-(3-nonanoylphenyl)-10-oxodecanoyl]phenyl]-10,19-dioxononadecanoic acid.

Molecular Properties

Compound Name19-[3-[10-(3-nonanoylphenyl)-10-oxodecanoyl]phenyl]-10,19-dioxononadecanoic acid
PubChem CID160612211
Molecular FormulaC50H74O7
Molecular Weight787.14 g/mol
Exact Mass786.54
IUPAC Name19-[3-[10-(3-nonanoylphenyl)-10-oxodecanoyl]phenyl]-10,19-dioxononadecanoic acid
SMILESCCCCCCCCC(=O)c1cccc(C(=O)CCCCCCCCC(=O)c2cccc(C(=O)CCCCCCCCC(=O)CCCCCCCCC(=O)O)c2)c1
InChIInChI=1S/C50H74O7/c1-2-3-4-5-14-21-34-46(52)41-28-26-29-42(39-41)48(54)36-23-16-9-10-17-24-37-49(55)44-31-27-30-43(40-44)47(53)35-22-15-8-6-12-19-32-45(51)33-20-13-7-11-18-25-38-50(56)57/h26-31,39-40H,2-25,32-38H2,1H3,(H,56,57)
InChIKeyDNNNCUUNXBCHIJ-UHFFFAOYSA-N
XLogP13.88
TPSA122.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.14
LogP ≤ 513.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 19-[3-[10-(3-nonanoylphenyl)-10-oxodecanoyl]phenyl]-10,19-dioxononadecanoic acid with MolForge

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Related Compounds

1-(3-acetylphenyl)nonan-1-one
CID 159969230
1-(3-bromophenyl)dodecan-1-one
CID 146009457
1-phenylheptadecan-1-one
CID 577626
1-phenylnonane-1,4-dione
CID 570990
1-(3-aminophenyl)undecan-1-one
CID 116548557
1-(3-aminophenyl)decan-1-one
CID 116548502
1-(3-ethylphenyl)octan-1-one
CID 115788827
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625
7-oxopentadecanoic acid
CID 14454467
1-(3-propylphenyl)heptan-1-one
CID 115812204
1-(3-acetylphenyl)nonan-1-one;benzoic acid;carbon dioxide
CID 159969229

Frequently Asked Questions

What is the IUPAC name of 19-[3-[10-(3-nonanoylphenyl)-10-oxodecanoyl]phenyl]-10,19-dioxononadecanoic acid?
The IUPAC name of 19-[3-[10-(3-nonanoylphenyl)-10-oxodecanoyl]phenyl]-10,19-dioxononadecanoic acid (CID 160612211) is 19-[3-[10-(3-nonanoylphenyl)-10-oxodecanoyl]phenyl]-10,19-dioxononadecanoic acid.
What is the SMILES notation for 19-[3-[10-(3-nonanoylphenyl)-10-oxodecanoyl]phenyl]-10,19-dioxononadecanoic acid?
The canonical SMILES for 19-[3-[10-(3-nonanoylphenyl)-10-oxodecanoyl]phenyl]-10,19-dioxononadecanoic acid is CCCCCCCCC(=O)c1cccc(C(=O)CCCCCCCCC(=O)c2cccc(C(=O)CCCCCCCCC(=O)CCCCCCCCC(=O)O)c2)c1.
What is the InChIKey of 19-[3-[10-(3-nonanoylphenyl)-10-oxodecanoyl]phenyl]-10,19-dioxononadecanoic acid?
The InChIKey is DNNNCUUNXBCHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H74O7/c1-2-3-4-5-14-21-34-46(52)41-28-26-29-42(39-41)48(54)36-23-16-9-10-17-24-37-49(55)44-31-27-30-43(40-44)47(53)35-22-15-8-6-12-19-32-45(51)33-20-13-7-11-18-25-38-50(56)57/h26-31,39-40H,2-25,32-38H2,1H3,(H,56,57).
What are the key properties of 19-[3-[10-(3-nonanoylphenyl)-10-oxodecanoyl]phenyl]-10,19-dioxononadecanoic acid?
19-[3-[10-(3-nonanoylphenyl)-10-oxodecanoyl]phenyl]-10,19-dioxononadecanoic acid has a molecular weight of 787.14 g/mol, XLogP of 13.88, 38 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[3-[10-(3-nonanoylphenyl)-10-oxodecanoyl]phenyl]-10,19-dioxononadecanoic acid is sourced from PubChem (CID 160612211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).