5-(3-tert-butyl-4-methoxyphenyl)-5-oxopentanoic acid

C16H22O4 — CID 82050031

IUPAC5-(3-tert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
SMILESCOc1ccc(C(=O)CCCC(=O)O)cc1C(C)(C)C
InChIInChI=1S/C16H22O4/c1-16(2,3)12-10-11(8-9-14(12)20-4)13(17)6-5-7-15(18)19/h8-10H,5-7H2,1-4H3,(H,18,19)
InChIKeyRPLIQWATODGVGO-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.43
Rot. Bonds6

About 5-(3-tert-butyl-4-methoxyphenyl)-5-oxopentanoic acid

5-(3-tert-butyl-4-methoxyphenyl)-5-oxopentanoic acid (PubChem CID 82050031) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 5-(3-tert-butyl-4-methoxyphenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3-tert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
PubChem CID82050031
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name5-(3-tert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
SMILESCOc1ccc(C(=O)CCCC(=O)O)cc1C(C)(C)C
InChIInChI=1S/C16H22O4/c1-16(2,3)12-10-11(8-9-14(12)20-4)13(17)6-5-7-15(18)19/h8-10H,5-7H2,1-4H3,(H,18,19)
InChIKeyRPLIQWATODGVGO-UHFFFAOYSA-N
XLogP3.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-tert-butyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid
CID 82263813
5-(3,5-ditert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
CID 82265796
1-(3-tert-butyl-4-methoxyphenyl)-2-sulfanylethanone
CID 82129796
2-amino-1-(3-tert-butyl-4-methoxyphenyl)ethanone
CID 82048891
1-(3-tert-butyl-4-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 95468528
4-(3-tert-butyl-4-methoxyphenyl)butanoic acid
CID 57172546
methyl 5-(3-tert-butyl-4-propoxyphenyl)-5-oxopentanoate
CID 82554192
(E)-4-(3-tert-butyl-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 82090753
3-[4-[(E)-2-(3-tert-butyl-4-methoxyphenyl)prop-1-enyl]phenyl]propanoic acid
CID 19429706
18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid
CID 153384876
(E)-3-(3-tert-butyl-4-methoxyphenyl)but-2-enoic acid
CID 82049439
3-chloro-1-[4-methoxy-3-(trifluoromethyl)phenyl]propan-1-one
CID 134626230

Frequently Asked Questions

What is the IUPAC name of 5-(3-tert-butyl-4-methoxyphenyl)-5-oxopentanoic acid?
The IUPAC name of 5-(3-tert-butyl-4-methoxyphenyl)-5-oxopentanoic acid (CID 82050031) is 5-(3-tert-butyl-4-methoxyphenyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(3-tert-butyl-4-methoxyphenyl)-5-oxopentanoic acid?
The canonical SMILES for 5-(3-tert-butyl-4-methoxyphenyl)-5-oxopentanoic acid is COc1ccc(C(=O)CCCC(=O)O)cc1C(C)(C)C.
What is the InChIKey of 5-(3-tert-butyl-4-methoxyphenyl)-5-oxopentanoic acid?
The InChIKey is RPLIQWATODGVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-16(2,3)12-10-11(8-9-14(12)20-4)13(17)6-5-7-15(18)19/h8-10H,5-7H2,1-4H3,(H,18,19).
What are the key properties of 5-(3-tert-butyl-4-methoxyphenyl)-5-oxopentanoic acid?
5-(3-tert-butyl-4-methoxyphenyl)-5-oxopentanoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-tert-butyl-4-methoxyphenyl)-5-oxopentanoic acid is sourced from PubChem (CID 82050031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).