tert-butyl 3-oxo-5-phenylmethoxynonanoate

C20H30O4 — CID 57272843

IUPACtert-butyl 3-oxo-5-phenylmethoxynonanoate
SMILESCCCCC(CC(=O)CC(=O)OC(C)(C)C)OCc1ccccc1
InChIInChI=1S/C20H30O4/c1-5-6-12-18(23-15-16-10-8-7-9-11-16)13-17(21)14-19(22)24-20(2,3)4/h7-11,18H,5-6,12-15H2,1-4H3
InChIKeySMXJEJCCEPOJQU-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.45
Rot. Bonds10

About tert-butyl 3-oxo-5-phenylmethoxynonanoate

tert-butyl 3-oxo-5-phenylmethoxynonanoate (PubChem CID 57272843) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is tert-butyl 3-oxo-5-phenylmethoxynonanoate.

Molecular Properties

Compound Nametert-butyl 3-oxo-5-phenylmethoxynonanoate
PubChem CID57272843
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Nametert-butyl 3-oxo-5-phenylmethoxynonanoate
SMILESCCCCC(CC(=O)CC(=O)OC(C)(C)C)OCc1ccccc1
InChIInChI=1S/C20H30O4/c1-5-6-12-18(23-15-16-10-8-7-9-11-16)13-17(21)14-19(22)24-20(2,3)4/h7-11,18H,5-6,12-15H2,1-4H3
InChIKeySMXJEJCCEPOJQU-UHFFFAOYSA-N
XLogP4.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (5S)-3-oxo-5,6-bis(phenylmethoxy)hexanoate
CID 21040751
methyl (5S,6S)-5-hydroxy-3-oxo-6-phenylmethoxydecanoate
CID 14992256
tert-butyl 3-oxo-4-phenylmethoxybutanoate
CID 12035485
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
tert-butyl 5-methyl-3-oxononanoate
CID 57036646
1-phenylethyl 4-phenylmethoxyoctanoate
CID 174608864
tert-butyl (3S,5R)-5-methyl-3-(phenylmethoxycarbonylamino)nonanoate
CID 141082792
13-acetyloxy-3-phenylmethoxyoctadecanoic acid
CID 101300677
3-acetyloxy-14-phenylmethoxyoctadecanoic acid
CID 101301031
oct-1-yn-4-yloxymethylbenzene
CID 154226048
tert-butyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]acetate
CID 90850485
15-hydroxy-3-phenylmethoxyoctadecanoic acid
CID 101300069

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-5-phenylmethoxynonanoate?
The IUPAC name of tert-butyl 3-oxo-5-phenylmethoxynonanoate (CID 57272843) is tert-butyl 3-oxo-5-phenylmethoxynonanoate.
What is the SMILES notation for tert-butyl 3-oxo-5-phenylmethoxynonanoate?
The canonical SMILES for tert-butyl 3-oxo-5-phenylmethoxynonanoate is CCCCC(CC(=O)CC(=O)OC(C)(C)C)OCc1ccccc1.
What is the InChIKey of tert-butyl 3-oxo-5-phenylmethoxynonanoate?
The InChIKey is SMXJEJCCEPOJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-5-6-12-18(23-15-16-10-8-7-9-11-16)13-17(21)14-19(22)24-20(2,3)4/h7-11,18H,5-6,12-15H2,1-4H3.
What are the key properties of tert-butyl 3-oxo-5-phenylmethoxynonanoate?
tert-butyl 3-oxo-5-phenylmethoxynonanoate has a molecular weight of 334.46 g/mol, XLogP of 4.45, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-5-phenylmethoxynonanoate is sourced from PubChem (CID 57272843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).