methyl 5-(3-tert-butyl-4-propoxyphenyl)-5-oxopentanoate

C19H28O4 — CID 82554192

IUPACmethyl 5-(3-tert-butyl-4-propoxyphenyl)-5-oxopentanoate
SMILESCCCOc1ccc(C(=O)CCCC(=O)OC)cc1C(C)(C)C
InChIInChI=1S/C19H28O4/c1-6-12-23-17-11-10-14(13-15(17)19(2,3)4)16(20)8-7-9-18(21)22-5/h10-11,13H,6-9,12H2,1-5H3
InChIKeyLZVLXOXLPWSJFP-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.30
Rot. Bonds8

About methyl 5-(3-tert-butyl-4-propoxyphenyl)-5-oxopentanoate

methyl 5-(3-tert-butyl-4-propoxyphenyl)-5-oxopentanoate (PubChem CID 82554192) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is methyl 5-(3-tert-butyl-4-propoxyphenyl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(3-tert-butyl-4-propoxyphenyl)-5-oxopentanoate
PubChem CID82554192
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namemethyl 5-(3-tert-butyl-4-propoxyphenyl)-5-oxopentanoate
SMILESCCCOc1ccc(C(=O)CCCC(=O)OC)cc1C(C)(C)C
InChIInChI=1S/C19H28O4/c1-6-12-23-17-11-10-14(13-15(17)19(2,3)4)16(20)8-7-9-18(21)22-5/h10-11,13H,6-9,12H2,1-5H3
InChIKeyLZVLXOXLPWSJFP-UHFFFAOYSA-N
XLogP4.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-tert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
CID 82050031
methyl 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-4-oxobutanoate
CID 82554234
methyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-oxopentanoate
CID 146008716
methyl (Z)-4-(3-tert-butyl-4-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82554191
1-(3-tert-butyl-4-propan-2-yloxyphenyl)butan-1-one
CID 82263816
5-(3-tert-butyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid
CID 82263813
methyl 5-(4-ethoxy-3-nitrophenyl)-5-oxopentanoate
CID 82347085
3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid
CID 43378064
1-(3-tert-butyl-4-ethoxyphenyl)-2-chloroethanone
CID 82263853
1-(3-bromo-4-propoxyphenyl)nonan-1-one
CID 104657071
ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate
CID 68799318
methyl 3-(4-amino-3-propoxyanilino)propanoate
CID 55232749

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-tert-butyl-4-propoxyphenyl)-5-oxopentanoate?
The IUPAC name of methyl 5-(3-tert-butyl-4-propoxyphenyl)-5-oxopentanoate (CID 82554192) is methyl 5-(3-tert-butyl-4-propoxyphenyl)-5-oxopentanoate.
What is the SMILES notation for methyl 5-(3-tert-butyl-4-propoxyphenyl)-5-oxopentanoate?
The canonical SMILES for methyl 5-(3-tert-butyl-4-propoxyphenyl)-5-oxopentanoate is CCCOc1ccc(C(=O)CCCC(=O)OC)cc1C(C)(C)C.
What is the InChIKey of methyl 5-(3-tert-butyl-4-propoxyphenyl)-5-oxopentanoate?
The InChIKey is LZVLXOXLPWSJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-6-12-23-17-11-10-14(13-15(17)19(2,3)4)16(20)8-7-9-18(21)22-5/h10-11,13H,6-9,12H2,1-5H3.
What are the key properties of methyl 5-(3-tert-butyl-4-propoxyphenyl)-5-oxopentanoate?
methyl 5-(3-tert-butyl-4-propoxyphenyl)-5-oxopentanoate has a molecular weight of 320.43 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-tert-butyl-4-propoxyphenyl)-5-oxopentanoate is sourced from PubChem (CID 82554192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).