4-cyano-4,9-dimethyl-10-octadecoxy-10-oxo-6-phenyldecanoic acid

C37H61NO4 — CID 118406269

IUPAC4-cyano-4,9-dimethyl-10-octadecoxy-10-oxo-6-phenyldecanoic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C)CCC(CC(C)(C#N)CCC(=O)O)c1ccccc1
InChIInChI=1S/C37H61NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29-42-36(41)32(2)25-26-34(33-23-20-19-21-24-33)30-37(3,31-38)28-27-35(39)40/h19-21,23-24,32,34H,4-18,22,25-30H2,1-3H3,(H,39,40)
InChIKeyVXLUGPAPLPIDNU-UHFFFAOYSA-N
MW583.90 g/mol
LogP10.78
Rot. Bonds27

About 4-cyano-4,9-dimethyl-10-octadecoxy-10-oxo-6-phenyldecanoic acid

4-cyano-4,9-dimethyl-10-octadecoxy-10-oxo-6-phenyldecanoic acid (PubChem CID 118406269) has the molecular formula C37H61NO4 and a molecular weight of 583.90 g/mol. Its IUPAC name is 4-cyano-4,9-dimethyl-10-octadecoxy-10-oxo-6-phenyldecanoic acid.

Molecular Properties

Compound Name4-cyano-4,9-dimethyl-10-octadecoxy-10-oxo-6-phenyldecanoic acid
PubChem CID118406269
Molecular FormulaC37H61NO4
Molecular Weight583.90 g/mol
Exact Mass583.46
IUPAC Name4-cyano-4,9-dimethyl-10-octadecoxy-10-oxo-6-phenyldecanoic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C)CCC(CC(C)(C#N)CCC(=O)O)c1ccccc1
InChIInChI=1S/C37H61NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29-42-36(41)32(2)25-26-34(33-23-20-19-21-24-33)30-37(3,31-38)28-27-35(39)40/h19-21,23-24,32,34H,4-18,22,25-30H2,1-3H3,(H,39,40)
InChIKeyVXLUGPAPLPIDNU-UHFFFAOYSA-N
XLogP10.78
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.90
LogP ≤ 510.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-[2-(3-butyl-2H-imidazol-1-yl)ethoxy]-4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-4-methyl-9-oxo-6-phenylnonanoic acid
CID 140663442
pentyl (2R)-2-hydroxy-2-phenylacetate
CID 67071786
7-phenyldodecyl hydrogen carbonate
CID 67181032
dihexyl 2-phenylpropanedioate
CID 19931020
pentyl (2S)-2-phenylpropanoate
CID 70845237
octyl 4-amino-3-phenylbutanoate
CID 69403918
heptyl 2-phenylhexanoate
CID 67351180
4-phenyldodecanoic acid
CID 67722235
11-phenyloctadecanoic acid
CID 101320092
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929
6-phenyloctadecanoic acid
CID 56981512
5-butoxy-4-methyl-5-oxopentanoic acid
CID 89400293

Frequently Asked Questions

What is the IUPAC name of 4-cyano-4,9-dimethyl-10-octadecoxy-10-oxo-6-phenyldecanoic acid?
The IUPAC name of 4-cyano-4,9-dimethyl-10-octadecoxy-10-oxo-6-phenyldecanoic acid (CID 118406269) is 4-cyano-4,9-dimethyl-10-octadecoxy-10-oxo-6-phenyldecanoic acid.
What is the SMILES notation for 4-cyano-4,9-dimethyl-10-octadecoxy-10-oxo-6-phenyldecanoic acid?
The canonical SMILES for 4-cyano-4,9-dimethyl-10-octadecoxy-10-oxo-6-phenyldecanoic acid is CCCCCCCCCCCCCCCCCCOC(=O)C(C)CCC(CC(C)(C#N)CCC(=O)O)c1ccccc1.
What is the InChIKey of 4-cyano-4,9-dimethyl-10-octadecoxy-10-oxo-6-phenyldecanoic acid?
The InChIKey is VXLUGPAPLPIDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H61NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29-42-36(41)32(2)25-26-34(33-23-20-19-21-24-33)30-37(3,31-38)28-27-35(39)40/h19-21,23-24,32,34H,4-18,22,25-30H2,1-3H3,(H,39,40).
What are the key properties of 4-cyano-4,9-dimethyl-10-octadecoxy-10-oxo-6-phenyldecanoic acid?
4-cyano-4,9-dimethyl-10-octadecoxy-10-oxo-6-phenyldecanoic acid has a molecular weight of 583.90 g/mol, XLogP of 10.78, 27 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4,9-dimethyl-10-octadecoxy-10-oxo-6-phenyldecanoic acid is sourced from PubChem (CID 118406269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).