5-(3,5-ditert-butyl-4-methoxyphenyl)-5-oxopentanoic acid

C20H30O4 — CID 82265796

IUPAC5-(3,5-ditert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
SMILESCOc1c(C(C)(C)C)cc(C(=O)CCCC(=O)O)cc1C(C)(C)C
InChIInChI=1S/C20H30O4/c1-19(2,3)14-11-13(16(21)9-8-10-17(22)23)12-15(18(14)24-7)20(4,5)6/h11-12H,8-10H2,1-7H3,(H,22,23)
InChIKeyCBAZRRRELYZHGS-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.73
Rot. Bonds6

About 5-(3,5-ditert-butyl-4-methoxyphenyl)-5-oxopentanoic acid

5-(3,5-ditert-butyl-4-methoxyphenyl)-5-oxopentanoic acid (PubChem CID 82265796) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 5-(3,5-ditert-butyl-4-methoxyphenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3,5-ditert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
PubChem CID82265796
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name5-(3,5-ditert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
SMILESCOc1c(C(C)(C)C)cc(C(=O)CCCC(=O)O)cc1C(C)(C)C
InChIInChI=1S/C20H30O4/c1-19(2,3)14-11-13(16(21)9-8-10-17(22)23)12-15(18(14)24-7)20(4,5)6/h11-12H,8-10H2,1-7H3,(H,22,23)
InChIKeyCBAZRRRELYZHGS-UHFFFAOYSA-N
XLogP4.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-tert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
CID 82050031
5-(3,5-dichloro-4-methoxyphenyl)-5-oxopentanoic acid
CID 19348271
18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid
CID 153384876
2-chloro-1-(3,5-ditert-butyl-4-methoxyphenyl)ethanone
CID 82265799
5-(3-tert-butyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid
CID 82263813
1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione
CID 74763904
1-[3-tert-butyl-5-(4-hydroxybutyl)-4-methoxyphenyl]propan-1-one
CID 143842730
5-(4-chloro-3,5-dimethylphenyl)-5-oxopentanoic acid
CID 91657626
5-(5-methoxycarbonyl-1H-pyrrol-3-yl)-5-oxopentanoic acid
CID 71756085
3,5-ditert-butyl-4-methoxy-N-phenylbenzamide
CID 86191390
1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyoctadecan-1-one
CID 153384885
2-(5-bromo-3-tert-butyl-2-methoxyphenyl)acetic acid
CID 117485194

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-ditert-butyl-4-methoxyphenyl)-5-oxopentanoic acid?
The IUPAC name of 5-(3,5-ditert-butyl-4-methoxyphenyl)-5-oxopentanoic acid (CID 82265796) is 5-(3,5-ditert-butyl-4-methoxyphenyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(3,5-ditert-butyl-4-methoxyphenyl)-5-oxopentanoic acid?
The canonical SMILES for 5-(3,5-ditert-butyl-4-methoxyphenyl)-5-oxopentanoic acid is COc1c(C(C)(C)C)cc(C(=O)CCCC(=O)O)cc1C(C)(C)C.
What is the InChIKey of 5-(3,5-ditert-butyl-4-methoxyphenyl)-5-oxopentanoic acid?
The InChIKey is CBAZRRRELYZHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-19(2,3)14-11-13(16(21)9-8-10-17(22)23)12-15(18(14)24-7)20(4,5)6/h11-12H,8-10H2,1-7H3,(H,22,23).
What are the key properties of 5-(3,5-ditert-butyl-4-methoxyphenyl)-5-oxopentanoic acid?
5-(3,5-ditert-butyl-4-methoxyphenyl)-5-oxopentanoic acid has a molecular weight of 334.46 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-ditert-butyl-4-methoxyphenyl)-5-oxopentanoic acid is sourced from PubChem (CID 82265796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).