tert-butyl 10-[2-formyl-5-(methoxymethoxy)phenoxy]decanoate

C23H36O6 — CID 171476426

IUPACtert-butyl 10-[2-formyl-5-(methoxymethoxy)phenoxy]decanoate
SMILESCOCOc1ccc(C=O)c(OCCCCCCCCCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H36O6/c1-23(2,3)29-22(25)12-10-8-6-5-7-9-11-15-27-21-16-20(28-18-26-4)14-13-19(21)17-24/h13-14,16-17H,5-12,15,18H2,1-4H3
InChIKeyDWGHOEOOHZJIGR-UHFFFAOYSA-N
MW408.54 g/mol
LogP5.32
Rot. Bonds15

About tert-butyl 10-[2-formyl-5-(methoxymethoxy)phenoxy]decanoate

tert-butyl 10-[2-formyl-5-(methoxymethoxy)phenoxy]decanoate (PubChem CID 171476426) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is tert-butyl 10-[2-formyl-5-(methoxymethoxy)phenoxy]decanoate.

Molecular Properties

Compound Nametert-butyl 10-[2-formyl-5-(methoxymethoxy)phenoxy]decanoate
PubChem CID171476426
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Nametert-butyl 10-[2-formyl-5-(methoxymethoxy)phenoxy]decanoate
SMILESCOCOc1ccc(C=O)c(OCCCCCCCCCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H36O6/c1-23(2,3)29-22(25)12-10-8-6-5-7-9-11-15-27-21-16-20(28-18-26-4)14-13-19(21)17-24/h13-14,16-17H,5-12,15,18H2,1-4H3
InChIKeyDWGHOEOOHZJIGR-UHFFFAOYSA-N
XLogP5.32
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(4-formyl-3-prop-2-enoxyphenoxy)pentanoate
CID 11616291
tert-butyl 6-(2-chloro-4-formylphenoxy)hexanoate
CID 134562434
ethyl 4-(2-formyl-5-methoxyphenoxy)butanoate
CID 146282312
4-(methoxymethoxy)-2-(trifluoromethoxy)benzaldehyde
CID 164896154
2-(5-hydroxypentoxy)-4-methoxybenzaldehyde
CID 55053388
ethyl 4-[3-formyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]butanoate
CID 19603699
tert-butyl 3-[2-hydroxy-4-(methoxymethoxy)phenyl]prop-2-enoate
CID 139988139
tert-butyl 3-[2-hydroxy-4-(methoxymethoxy)phenyl]propanoate
CID 139988184
methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate
CID 158222033
2-(methoxymethoxy)-4-(trifluoromethoxy)benzaldehyde
CID 53465447
tert-butyl 11-anthracen-1-yloxyundecanoate
CID 175146311
tert-butyl 14-anthracen-1-yloxytetradecanoate
CID 175607187

Frequently Asked Questions

What is the IUPAC name of tert-butyl 10-[2-formyl-5-(methoxymethoxy)phenoxy]decanoate?
The IUPAC name of tert-butyl 10-[2-formyl-5-(methoxymethoxy)phenoxy]decanoate (CID 171476426) is tert-butyl 10-[2-formyl-5-(methoxymethoxy)phenoxy]decanoate.
What is the SMILES notation for tert-butyl 10-[2-formyl-5-(methoxymethoxy)phenoxy]decanoate?
The canonical SMILES for tert-butyl 10-[2-formyl-5-(methoxymethoxy)phenoxy]decanoate is COCOc1ccc(C=O)c(OCCCCCCCCCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 10-[2-formyl-5-(methoxymethoxy)phenoxy]decanoate?
The InChIKey is DWGHOEOOHZJIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O6/c1-23(2,3)29-22(25)12-10-8-6-5-7-9-11-15-27-21-16-20(28-18-26-4)14-13-19(21)17-24/h13-14,16-17H,5-12,15,18H2,1-4H3.
What are the key properties of tert-butyl 10-[2-formyl-5-(methoxymethoxy)phenoxy]decanoate?
tert-butyl 10-[2-formyl-5-(methoxymethoxy)phenoxy]decanoate has a molecular weight of 408.54 g/mol, XLogP of 5.32, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 10-[2-formyl-5-(methoxymethoxy)phenoxy]decanoate is sourced from PubChem (CID 171476426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).