tert-butyl 3-(10-methoxy-10-oxodecoxy)benzoate

C22H34O5 — CID 67308434

IUPACtert-butyl 3-(10-methoxy-10-oxodecoxy)benzoate
SMILESCOC(=O)CCCCCCCCCOc1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H34O5/c1-22(2,3)27-21(24)18-13-12-14-19(17-18)26-16-11-9-7-5-6-8-10-15-20(23)25-4/h12-14,17H,5-11,15-16H2,1-4H3
InChIKeyGPVVQMPSXXVQIW-UHFFFAOYSA-N
MW378.51 g/mol
LogP5.31
Rot. Bonds12

About tert-butyl 3-(10-methoxy-10-oxodecoxy)benzoate

tert-butyl 3-(10-methoxy-10-oxodecoxy)benzoate (PubChem CID 67308434) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is tert-butyl 3-(10-methoxy-10-oxodecoxy)benzoate.

Molecular Properties

Compound Nametert-butyl 3-(10-methoxy-10-oxodecoxy)benzoate
PubChem CID67308434
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Nametert-butyl 3-(10-methoxy-10-oxodecoxy)benzoate
SMILESCOC(=O)CCCCCCCCCOc1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H34O5/c1-22(2,3)27-21(24)18-13-12-14-19(17-18)26-16-11-9-7-5-6-8-10-15-20(23)25-4/h12-14,17H,5-11,15-16H2,1-4H3
InChIKeyGPVVQMPSXXVQIW-UHFFFAOYSA-N
XLogP5.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

16-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]hexadecanoic acid
CID 67306887
tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 168915326
methyl 3-octoxybenzoate
CID 72706029
methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate
CID 158222033
methyl 7-[3-(bromomethyl)phenoxy]heptanoate
CID 169093591
tert-butyl 8-(3-propan-2-ylphenoxy)octanoate
CID 134574821
methyl 3-(3-octadecoxyphenyl)-3-oxopropanoate
CID 23036064
methyl 3-(2-fluoroethoxy)benzoate
CID 15058632
methyl 3-[2-[2-(3-carboniodidoylphenoxy)ethoxy]ethoxy]propanoate
CID 166715986
methyl 5-[3-(3-hydroxypropyl)phenoxy]pentanoate
CID 10400711
tert-butyl 3-(4-methoxy-4-oxobut-1-enyl)benzoate
CID 170501800
methyl 6-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]hexanoate
CID 168970083

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(10-methoxy-10-oxodecoxy)benzoate?
The IUPAC name of tert-butyl 3-(10-methoxy-10-oxodecoxy)benzoate (CID 67308434) is tert-butyl 3-(10-methoxy-10-oxodecoxy)benzoate.
What is the SMILES notation for tert-butyl 3-(10-methoxy-10-oxodecoxy)benzoate?
The canonical SMILES for tert-butyl 3-(10-methoxy-10-oxodecoxy)benzoate is COC(=O)CCCCCCCCCOc1cccc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-(10-methoxy-10-oxodecoxy)benzoate?
The InChIKey is GPVVQMPSXXVQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-22(2,3)27-21(24)18-13-12-14-19(17-18)26-16-11-9-7-5-6-8-10-15-20(23)25-4/h12-14,17H,5-11,15-16H2,1-4H3.
What are the key properties of tert-butyl 3-(10-methoxy-10-oxodecoxy)benzoate?
tert-butyl 3-(10-methoxy-10-oxodecoxy)benzoate has a molecular weight of 378.51 g/mol, XLogP of 5.31, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(10-methoxy-10-oxodecoxy)benzoate is sourced from PubChem (CID 67308434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).