(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetate

C27H38O4 — CID 140981053

IUPAC(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetate
SMILESCc1cc(C(C)(C)C)c(O)c(C)c1COC(=O)Cc1c(C)cc(C(C)(C)C)c(O)c1C
InChIInChI=1S/C27H38O4/c1-15-11-21(26(5,6)7)24(29)17(3)19(15)13-23(28)31-14-20-16(2)12-22(27(8,9)10)25(30)18(20)4/h11-12,29-30H,13-14H2,1-10H3
InChIKeyNPMBNPVMVOLDNX-UHFFFAOYSA-N
MW426.60 g/mol
LogP6.21
Rot. Bonds4

About (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetate

(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetate (PubChem CID 140981053) has the molecular formula C27H38O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetate.

Molecular Properties

Compound Name(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetate
PubChem CID140981053
Molecular FormulaC27H38O4
Molecular Weight426.60 g/mol
Exact Mass426.28
IUPAC Name(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetate
SMILESCc1cc(C(C)(C)C)c(O)c(C)c1COC(=O)Cc1c(C)cc(C(C)(C)C)c(O)c1C
InChIInChI=1S/C27H38O4/c1-15-11-21(26(5,6)7)24(29)17(3)19(15)13-23(28)31-14-20-16(2)12-22(27(8,9)10)25(30)18(20)4/h11-12,29-30H,13-14H2,1-10H3
InChIKeyNPMBNPVMVOLDNX-UHFFFAOYSA-N
XLogP6.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl dodecanoate
CID 86734281
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl prop-2-enoate
CID 87674827
3-[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoic acid
CID 150886598
ethyl 2-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]prop-2-enoate
CID 141186251
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylphosphonic acid
CID 21311773
[3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methyl 3-[4-[[3-hydroxy-2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]methoxy]-4-oxobutan-2-yl]sulfonylbutanoate
CID 139881074
6-tert-butyl-2,4-dimethyl-3-(methylaminomethyl)phenol
CID 20574810
2-[3-hydroxy-2,6-dimethyl-4-(2,4,4-trimethylpentan-2-yl)phenyl]acetamide
CID 88783927
(3,5-ditert-butyl-2-hydroxy-6-methylphenyl)methyl acetate
CID 19695108
(3,5-ditert-butyl-4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate
CID 59265270
[3,5-bis[3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyloxymethyl]-2,4,6-trimethylphenyl]methyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
CID 170246362
bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate
CID 54266161

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetate?
The IUPAC name of (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetate (CID 140981053) is (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetate.
What is the SMILES notation for (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetate?
The canonical SMILES for (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetate is Cc1cc(C(C)(C)C)c(O)c(C)c1COC(=O)Cc1c(C)cc(C(C)(C)C)c(O)c1C.
What is the InChIKey of (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetate?
The InChIKey is NPMBNPVMVOLDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O4/c1-15-11-21(26(5,6)7)24(29)17(3)19(15)13-23(28)31-14-20-16(2)12-22(27(8,9)10)25(30)18(20)4/h11-12,29-30H,13-14H2,1-10H3.
What are the key properties of (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetate?
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetate has a molecular weight of 426.60 g/mol, XLogP of 6.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetate is sourced from PubChem (CID 140981053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).