tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate

C18H26O5 — CID 160926116

IUPACtert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
SMILESCOC(=O)CCc1ccc(OCCCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H26O5/c1-18(2,3)23-17(20)6-5-13-22-15-10-7-14(8-11-15)9-12-16(19)21-4/h7-8,10-11H,5-6,9,12-13H2,1-4H3
InChIKeyRITFFDKIQIZRQX-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.29
Rot. Bonds8

About tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate

tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate (PubChem CID 160926116) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
PubChem CID160926116
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Nametert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
SMILESCOC(=O)CCc1ccc(OCCCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H26O5/c1-18(2,3)23-17(20)6-5-13-22-15-10-7-14(8-11-15)9-12-16(19)21-4/h7-8,10-11H,5-6,9,12-13H2,1-4H3
InChIKeyRITFFDKIQIZRQX-UHFFFAOYSA-N
XLogP3.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.29
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

methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate
CID 90307656
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
tert-butyl 3-[4-(3-oxobutyl)phenoxy]propanoate
CID 116659062
methyl 3-(4-propoxyphenyl)propanoate
CID 22949961
tert-butyl 3-(4-butylphenoxy)propanoate
CID 116659256
tert-butyl 3-[4-(2-hydroxyethyl)phenoxy]propanoate
CID 46841627
methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253
methyl 3-[4-(2-chloroethoxy)phenyl]propanoate
CID 67053705
methyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate
CID 143068523
methyl 3-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]propanoate
CID 70495542
methyl 3-[4-(11-methyldodecoxy)phenyl]propanoate
CID 15616993

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate?
The IUPAC name of tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate (CID 160926116) is tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate.
What is the SMILES notation for tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate?
The canonical SMILES for tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate is COC(=O)CCc1ccc(OCCCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate?
The InChIKey is RITFFDKIQIZRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-18(2,3)23-17(20)6-5-13-22-15-10-7-14(8-11-15)9-12-16(19)21-4/h7-8,10-11H,5-6,9,12-13H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate?
tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate has a molecular weight of 322.40 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate is sourced from PubChem (CID 160926116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).