[4-(4-nonanoylphenyl)phenyl] 4-methylhexanoate

C28H38O3 — CID 14495517

IUPAC[4-(4-nonanoylphenyl)phenyl] 4-methylhexanoate
SMILESCCCCCCCCC(=O)c1ccc(-c2ccc(OC(=O)CCC(C)CC)cc2)cc1
InChIInChI=1S/C28H38O3/c1-4-6-7-8-9-10-11-27(29)25-15-13-23(14-16-25)24-17-19-26(20-18-24)31-28(30)21-12-22(3)5-2/h13-20,22H,4-12,21H2,1-3H3
InChIKeyXBLXVSNFELXFLL-UHFFFAOYSA-N
MW422.61 g/mol
LogP8.02
Rot. Bonds14

About [4-(4-nonanoylphenyl)phenyl] 4-methylhexanoate

[4-(4-nonanoylphenyl)phenyl] 4-methylhexanoate (PubChem CID 14495517) has the molecular formula C28H38O3 and a molecular weight of 422.61 g/mol. Its IUPAC name is [4-(4-nonanoylphenyl)phenyl] 4-methylhexanoate.

Molecular Properties

Compound Name[4-(4-nonanoylphenyl)phenyl] 4-methylhexanoate
PubChem CID14495517
Molecular FormulaC28H38O3
Molecular Weight422.61 g/mol
Exact Mass422.28
IUPAC Name[4-(4-nonanoylphenyl)phenyl] 4-methylhexanoate
SMILESCCCCCCCCC(=O)c1ccc(-c2ccc(OC(=O)CCC(C)CC)cc2)cc1
InChIInChI=1S/C28H38O3/c1-4-6-7-8-9-10-11-27(29)25-15-13-23(14-16-25)24-17-19-26(20-18-24)31-28(30)21-12-22(3)5-2/h13-20,22H,4-12,21H2,1-3H3
InChIKeyXBLXVSNFELXFLL-UHFFFAOYSA-N
XLogP8.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 58.02
H-Bond Donors ≤ 50
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

2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate
CID 14007901
[4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate
CID 23180791
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-octanoylphenyl)benzoate
CID 101242587
[4-[2-(4-butylphenyl)pyrimidin-5-yl]phenyl] 4-methylhexanoate
CID 19866302
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyloctanoate
CID 19866309
[4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866324
octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate
CID 54277193
octan-2-yl 4-(4-octanoyloxyphenyl)benzoate
CID 54442503
pentan-2-yl 4-(4-nonadecanoyloxyphenyl)benzoate
CID 54554284
octan-2-yl 4-(4-decanoyloxyphenyl)benzoate
CID 54556233

Frequently Asked Questions

What is the IUPAC name of [4-(4-nonanoylphenyl)phenyl] 4-methylhexanoate?
The IUPAC name of [4-(4-nonanoylphenyl)phenyl] 4-methylhexanoate (CID 14495517) is [4-(4-nonanoylphenyl)phenyl] 4-methylhexanoate.
What is the SMILES notation for [4-(4-nonanoylphenyl)phenyl] 4-methylhexanoate?
The canonical SMILES for [4-(4-nonanoylphenyl)phenyl] 4-methylhexanoate is CCCCCCCCC(=O)c1ccc(-c2ccc(OC(=O)CCC(C)CC)cc2)cc1.
What is the InChIKey of [4-(4-nonanoylphenyl)phenyl] 4-methylhexanoate?
The InChIKey is XBLXVSNFELXFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O3/c1-4-6-7-8-9-10-11-27(29)25-15-13-23(14-16-25)24-17-19-26(20-18-24)31-28(30)21-12-22(3)5-2/h13-20,22H,4-12,21H2,1-3H3.
What are the key properties of [4-(4-nonanoylphenyl)phenyl] 4-methylhexanoate?
[4-(4-nonanoylphenyl)phenyl] 4-methylhexanoate has a molecular weight of 422.61 g/mol, XLogP of 8.02, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nonanoylphenyl)phenyl] 4-methylhexanoate is sourced from PubChem (CID 14495517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).