tert-butyl 6-(2-chloro-4-formylphenoxy)hexanoate

C17H23ClO4 — CID 134562434

IUPACtert-butyl 6-(2-chloro-4-formylphenoxy)hexanoate
SMILESCC(C)(C)OC(=O)CCCCCOc1ccc(C=O)cc1Cl
InChIInChI=1S/C17H23ClO4/c1-17(2,3)22-16(20)7-5-4-6-10-21-15-9-8-13(12-19)11-14(15)18/h8-9,11-12H,4-7,10H2,1-3H3
InChIKeyYBZDCXCGKJCCGA-UHFFFAOYSA-N
MW326.82 g/mol
LogP4.43
Rot. Bonds8

About tert-butyl 6-(2-chloro-4-formylphenoxy)hexanoate

tert-butyl 6-(2-chloro-4-formylphenoxy)hexanoate (PubChem CID 134562434) has the molecular formula C17H23ClO4 and a molecular weight of 326.82 g/mol. Its IUPAC name is tert-butyl 6-(2-chloro-4-formylphenoxy)hexanoate.

Molecular Properties

Compound Nametert-butyl 6-(2-chloro-4-formylphenoxy)hexanoate
PubChem CID134562434
Molecular FormulaC17H23ClO4
Molecular Weight326.82 g/mol
Exact Mass326.13
IUPAC Nametert-butyl 6-(2-chloro-4-formylphenoxy)hexanoate
SMILESCC(C)(C)OC(=O)CCCCCOc1ccc(C=O)cc1Cl
InChIInChI=1S/C17H23ClO4/c1-17(2,3)22-16(20)7-5-4-6-10-21-15-9-8-13(12-19)11-14(15)18/h8-9,11-12H,4-7,10H2,1-3H3
InChIKeyYBZDCXCGKJCCGA-UHFFFAOYSA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 16-(2-chloro-4-sulfamoylphenoxy)hexadecanoate
CID 170650786
4-(10-bromodecoxy)-3-chlorobenzaldehyde
CID 134562516
5-(2-chloro-4-formylphenoxy)pentanehydrazide
CID 55214580
4-(2-chloro-4-formylphenoxy)-N-methylbutanamide
CID 63890999
3-chloro-4-[3-(2-hydroxypropan-2-yloxy)propoxy]benzaldehyde
CID 169132785
3-chloro-4-(2-oxopentoxy)benzaldehyde
CID 62044503
3-chloro-4-(4-oxo-4-phenylbutoxy)benzaldehyde
CID 62032561
3-chloro-4-(2-oxobutoxy)benzaldehyde
CID 62039792
tert-butyl 2-[4-formyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
CID 19085805
methyl 5-(5-formyl-2-methoxyphenoxy)pentanoate
CID 87741357
tert-butyl 10-[2-formyl-5-(methoxymethoxy)phenoxy]decanoate
CID 171476426
4-(2-bromoethoxy)-3-chlorobenzaldehyde
CID 71756025

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2-chloro-4-formylphenoxy)hexanoate?
The IUPAC name of tert-butyl 6-(2-chloro-4-formylphenoxy)hexanoate (CID 134562434) is tert-butyl 6-(2-chloro-4-formylphenoxy)hexanoate.
What is the SMILES notation for tert-butyl 6-(2-chloro-4-formylphenoxy)hexanoate?
The canonical SMILES for tert-butyl 6-(2-chloro-4-formylphenoxy)hexanoate is CC(C)(C)OC(=O)CCCCCOc1ccc(C=O)cc1Cl.
What is the InChIKey of tert-butyl 6-(2-chloro-4-formylphenoxy)hexanoate?
The InChIKey is YBZDCXCGKJCCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO4/c1-17(2,3)22-16(20)7-5-4-6-10-21-15-9-8-13(12-19)11-14(15)18/h8-9,11-12H,4-7,10H2,1-3H3.
What are the key properties of tert-butyl 6-(2-chloro-4-formylphenoxy)hexanoate?
tert-butyl 6-(2-chloro-4-formylphenoxy)hexanoate has a molecular weight of 326.82 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2-chloro-4-formylphenoxy)hexanoate is sourced from PubChem (CID 134562434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).