butyl (3,5-ditert-butyl-4-hydroxyphenyl)methyl carbonate

C20H32O4 — CID 87837338

IUPACbutyl (3,5-ditert-butyl-4-hydroxyphenyl)methyl carbonate
SMILESCCCCOC(=O)OCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H32O4/c1-8-9-10-23-18(22)24-13-14-11-15(19(2,3)4)17(21)16(12-14)20(5,6)7/h11-12,21H,8-10,13H2,1-7H3
InChIKeyOEELBCPYIKKION-UHFFFAOYSA-N
MW336.47 g/mol
LogP5.44
Rot. Bonds5

About butyl (3,5-ditert-butyl-4-hydroxyphenyl)methyl carbonate

butyl (3,5-ditert-butyl-4-hydroxyphenyl)methyl carbonate (PubChem CID 87837338) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is butyl (3,5-ditert-butyl-4-hydroxyphenyl)methyl carbonate.

Molecular Properties

Compound Namebutyl (3,5-ditert-butyl-4-hydroxyphenyl)methyl carbonate
PubChem CID87837338
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Namebutyl (3,5-ditert-butyl-4-hydroxyphenyl)methyl carbonate
SMILESCCCCOC(=O)OCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H32O4/c1-8-9-10-23-18(22)24-13-14-11-15(19(2,3)4)17(21)16(12-14)20(5,6)7/h11-12,21H,8-10,13H2,1-7H3
InChIKeyOEELBCPYIKKION-UHFFFAOYSA-N
XLogP5.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate
CID 54266161
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonyl]-3-hydroxyheptanoic acid
CID 161435148
hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate
CID 174248124
(3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate
CID 154392115
(3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonylamino]hexyl]carbamate
CID 100920458
(3,5-ditert-butyl-4-hydroxyphenyl)methyl dioctyl phosphate
CID 140986607
2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-octadecoxy-3-oxopropanoic acid
CID 54533720
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-octadecoxypropanoate
CID 141354914
4-butyl-2,6-ditert-butylphenol
CID 158079570
octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 158452826

Frequently Asked Questions

What is the IUPAC name of butyl (3,5-ditert-butyl-4-hydroxyphenyl)methyl carbonate?
The IUPAC name of butyl (3,5-ditert-butyl-4-hydroxyphenyl)methyl carbonate (CID 87837338) is butyl (3,5-ditert-butyl-4-hydroxyphenyl)methyl carbonate.
What is the SMILES notation for butyl (3,5-ditert-butyl-4-hydroxyphenyl)methyl carbonate?
The canonical SMILES for butyl (3,5-ditert-butyl-4-hydroxyphenyl)methyl carbonate is CCCCOC(=O)OCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of butyl (3,5-ditert-butyl-4-hydroxyphenyl)methyl carbonate?
The InChIKey is OEELBCPYIKKION-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-8-9-10-23-18(22)24-13-14-11-15(19(2,3)4)17(21)16(12-14)20(5,6)7/h11-12,21H,8-10,13H2,1-7H3.
What are the key properties of butyl (3,5-ditert-butyl-4-hydroxyphenyl)methyl carbonate?
butyl (3,5-ditert-butyl-4-hydroxyphenyl)methyl carbonate has a molecular weight of 336.47 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3,5-ditert-butyl-4-hydroxyphenyl)methyl carbonate is sourced from PubChem (CID 87837338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).