tert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxotetradecanoate

C25H40O5 — CID 122212196

IUPACtert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxotetradecanoate
SMILESCCCCCCCCCCCC(=O)C(O)(C(=O)OC(C)(C)C)c1cccc(OC)c1
InChIInChI=1S/C25H40O5/c1-6-7-8-9-10-11-12-13-14-18-22(26)25(28,23(27)30-24(2,3)4)20-16-15-17-21(19-20)29-5/h15-17,19,28H,6-14,18H2,1-5H3
InChIKeyROACABJAFFVOAU-UHFFFAOYSA-N
MW420.59 g/mol
LogP5.71
Rot. Bonds14

About tert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxotetradecanoate

tert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxotetradecanoate (PubChem CID 122212196) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is tert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxotetradecanoate.

Molecular Properties

Compound Nametert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxotetradecanoate
PubChem CID122212196
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Nametert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxotetradecanoate
SMILESCCCCCCCCCCCC(=O)C(O)(C(=O)OC(C)(C)C)c1cccc(OC)c1
InChIInChI=1S/C25H40O5/c1-6-7-8-9-10-11-12-13-14-18-22(26)25(28,23(27)30-24(2,3)4)20-16-15-17-21(19-20)29-5/h15-17,19,28H,6-14,18H2,1-5H3
InChIKeyROACABJAFFVOAU-UHFFFAOYSA-N
XLogP5.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

tert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxobutanoate
CID 122212187
(2S)-2-amino-2-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 138393509
2-amino-2-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 129319861
3-amino-3-(3-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 91405046
1-(3-methoxyphenyl)tetradecan-1-one
CID 146007363
2-(3-methoxyphenyl)hexan-2-amine
CID 62620704
2,5-dihydroxy-2-(3-methoxyphenyl)pentadecanoic acid
CID 22910800
1-(3-methoxyphenyl)heptan-2-one
CID 61056670
(2S,3S)-2,3-bis(3-methoxyphenyl)butane-2,3-diol
CID 101270093
(3-methoxyphenyl)methyl hexadecanoate
CID 23119633
3-methoxy-N-octadecanoylbenzamide
CID 142668969
anisole;hexadecan-2-one
CID 167511071

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxotetradecanoate?
The IUPAC name of tert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxotetradecanoate (CID 122212196) is tert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxotetradecanoate.
What is the SMILES notation for tert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxotetradecanoate?
The canonical SMILES for tert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxotetradecanoate is CCCCCCCCCCCC(=O)C(O)(C(=O)OC(C)(C)C)c1cccc(OC)c1.
What is the InChIKey of tert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxotetradecanoate?
The InChIKey is ROACABJAFFVOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O5/c1-6-7-8-9-10-11-12-13-14-18-22(26)25(28,23(27)30-24(2,3)4)20-16-15-17-21(19-20)29-5/h15-17,19,28H,6-14,18H2,1-5H3.
What are the key properties of tert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxotetradecanoate?
tert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxotetradecanoate has a molecular weight of 420.59 g/mol, XLogP of 5.71, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxotetradecanoate is sourced from PubChem (CID 122212196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).