[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-chloroacetate

C21H33ClO3 — CID 88750003

IUPAC[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-chloroacetate
SMILESCC(C)(COC(=O)CCl)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H33ClO3/c1-19(2,3)15-9-14(10-16(18(15)24)20(4,5)6)11-21(7,8)13-25-17(23)12-22/h9-10,24H,11-13H2,1-8H3
InChIKeyNUXPPBMKVAHUEW-UHFFFAOYSA-N
MW368.95 g/mol
LogP5.34
Rot. Bonds5

About [3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-chloroacetate

[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-chloroacetate (PubChem CID 88750003) has the molecular formula C21H33ClO3 and a molecular weight of 368.95 g/mol. Its IUPAC name is [3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-chloroacetate.

Molecular Properties

Compound Name[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-chloroacetate
PubChem CID88750003
Molecular FormulaC21H33ClO3
Molecular Weight368.95 g/mol
Exact Mass368.21
IUPAC Name[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-chloroacetate
SMILESCC(C)(COC(=O)CCl)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H33ClO3/c1-19(2,3)15-9-14(10-16(18(15)24)20(4,5)6)11-21(7,8)13-25-17(23)12-22/h9-10,24H,11-13H2,1-8H3
InChIKeyNUXPPBMKVAHUEW-UHFFFAOYSA-N
XLogP5.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.95
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-ethylhexanoate
CID 88750299
4-(3-amino-2,2-dimethylpropyl)-2,6-ditert-butylphenol
CID 20536288
4-(4-amino-2,2-dimethylbutyl)-2,6-ditert-butylphenol
CID 170887995
[3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxy]-2,2-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxymethyl]propyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate
CID 19968743
3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl]oxy-3-oxopropanoic acid
CID 87994184
bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate
CID 54266161
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethylbutanethioic S-acid
CID 91194575
[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 161430473
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494
[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl] acetate
CID 143820968
ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetate
CID 13344807

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-chloroacetate?
The IUPAC name of [3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-chloroacetate (CID 88750003) is [3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-chloroacetate.
What is the SMILES notation for [3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-chloroacetate?
The canonical SMILES for [3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-chloroacetate is CC(C)(COC(=O)CCl)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of [3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-chloroacetate?
The InChIKey is NUXPPBMKVAHUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClO3/c1-19(2,3)15-9-14(10-16(18(15)24)20(4,5)6)11-21(7,8)13-25-17(23)12-22/h9-10,24H,11-13H2,1-8H3.
What are the key properties of [3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-chloroacetate?
[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-chloroacetate has a molecular weight of 368.95 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-chloroacetate is sourced from PubChem (CID 88750003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).