4-methylpentyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate

C20H32O3 — CID 54074371

IUPAC4-methylpentyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
SMILESCc1cc(CCC(=O)OCCCC(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H32O3/c1-14(2)8-7-11-23-18(21)10-9-16-12-15(3)19(22)17(13-16)20(4,5)6/h12-14,22H,7-11H2,1-6H3
InChIKeyMIQRUNONQWTBGX-UHFFFAOYSA-N
MW320.47 g/mol
LogP4.91
Rot. Bonds7

About 4-methylpentyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate

4-methylpentyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate (PubChem CID 54074371) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 4-methylpentyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate.

Molecular Properties

Compound Name4-methylpentyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
PubChem CID54074371
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name4-methylpentyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
SMILESCc1cc(CCC(=O)OCCCC(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H32O3/c1-14(2)8-7-11-23-18(21)10-9-16-12-15(3)19(22)17(13-16)20(4,5)6/h12-14,22H,7-11H2,1-6H3
InChIKeyMIQRUNONQWTBGX-UHFFFAOYSA-N
XLogP4.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;ethene;formaldehyde
CID 158902854
2-[2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]decyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159472102
2-[2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159586009
2-[3-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]propoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 58260457
[3-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxymethyl]propyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 170132828
2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl-trimethylazanium bromide
CID 139775534
3-prop-2-enoxypropyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 162515654
7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 22561152
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 172554601

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
The IUPAC name of 4-methylpentyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate (CID 54074371) is 4-methylpentyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate.
What is the SMILES notation for 4-methylpentyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
The canonical SMILES for 4-methylpentyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate is Cc1cc(CCC(=O)OCCCC(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-methylpentyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
The InChIKey is MIQRUNONQWTBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-14(2)8-7-11-23-18(21)10-9-16-12-15(3)19(22)17(13-16)20(4,5)6/h12-14,22H,7-11H2,1-6H3.
What are the key properties of 4-methylpentyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
4-methylpentyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate has a molecular weight of 320.47 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate is sourced from PubChem (CID 54074371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).