methyl 3-(3-octadecoxyphenyl)-3-oxopropanoate

C28H46O4 — CID 23036064

IUPACmethyl 3-(3-octadecoxyphenyl)-3-oxopropanoate
SMILESCCCCCCCCCCCCCCCCCCOc1cccc(C(=O)CC(=O)OC)c1
InChIInChI=1S/C28H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-32-26-21-19-20-25(23-26)27(29)24-28(30)31-2/h19-21,23H,3-18,22,24H2,1-2H3
InChIKeyJYTUMTLLODYUGV-UHFFFAOYSA-N
MW446.67 g/mol
LogP8.07
Rot. Bonds21

About methyl 3-(3-octadecoxyphenyl)-3-oxopropanoate

methyl 3-(3-octadecoxyphenyl)-3-oxopropanoate (PubChem CID 23036064) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is methyl 3-(3-octadecoxyphenyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(3-octadecoxyphenyl)-3-oxopropanoate
PubChem CID23036064
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Namemethyl 3-(3-octadecoxyphenyl)-3-oxopropanoate
SMILESCCCCCCCCCCCCCCCCCCOc1cccc(C(=O)CC(=O)OC)c1
InChIInChI=1S/C28H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-32-26-21-19-20-25(23-26)27(29)24-28(30)31-2/h19-21,23H,3-18,22,24H2,1-2H3
InChIKeyJYTUMTLLODYUGV-UHFFFAOYSA-N
XLogP8.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-octoxybenzoate
CID 72706029
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
1-(3-henicosoxyphenyl)ethanone
CID 23127401
3-heptoxybenzohydrazide
CID 54793165
3-hexoxybenzohydrazide
CID 54793158
3-tetradecoxybenzoate
CID 168826216
3-pentoxybenzohydrazide
CID 54793157
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
2-bromo-1-(3-butoxyphenyl)ethanone
CID 22121403
1-(3-butoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione
CID 10745023
3-butoxy-N-(4-heptoxyphenyl)benzamide
CID 4956588
2,2-dimethyl-3-(3-octadecoxyphenyl)-3-oxopropanoic acid
CID 23036063

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-octadecoxyphenyl)-3-oxopropanoate?
The IUPAC name of methyl 3-(3-octadecoxyphenyl)-3-oxopropanoate (CID 23036064) is methyl 3-(3-octadecoxyphenyl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(3-octadecoxyphenyl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(3-octadecoxyphenyl)-3-oxopropanoate is CCCCCCCCCCCCCCCCCCOc1cccc(C(=O)CC(=O)OC)c1.
What is the InChIKey of methyl 3-(3-octadecoxyphenyl)-3-oxopropanoate?
The InChIKey is JYTUMTLLODYUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-32-26-21-19-20-25(23-26)27(29)24-28(30)31-2/h19-21,23H,3-18,22,24H2,1-2H3.
What are the key properties of methyl 3-(3-octadecoxyphenyl)-3-oxopropanoate?
methyl 3-(3-octadecoxyphenyl)-3-oxopropanoate has a molecular weight of 446.67 g/mol, XLogP of 8.07, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-octadecoxyphenyl)-3-oxopropanoate is sourced from PubChem (CID 23036064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).