tert-butyl [4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl] carbonate

C18H26O5 — CID 67978652

IUPACtert-butyl [4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl] carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(C2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C18H26O5/c1-16(2,3)23-15(19)20-13-10-8-12(9-11-13)14-21-17(4,5)18(6,7)22-14/h8-11,14H,1-7H3
InChIKeyLWYUZQWKOATKDM-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.60
Rot. Bonds2

About tert-butyl [4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl] carbonate

tert-butyl [4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl] carbonate (PubChem CID 67978652) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is tert-butyl [4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl] carbonate
PubChem CID67978652
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Nametert-butyl [4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl] carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(C2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C18H26O5/c1-16(2,3)23-15(19)20-13-10-8-12(9-11-13)14-21-17(4,5)18(6,7)22-14/h8-11,14H,1-7H3
InChIKeyLWYUZQWKOATKDM-UHFFFAOYSA-N
XLogP4.60
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl] carbonate?
The IUPAC name of tert-butyl [4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl] carbonate (CID 67978652) is tert-butyl [4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl] carbonate.
What is the SMILES notation for tert-butyl [4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl] carbonate?
The canonical SMILES for tert-butyl [4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl] carbonate is CC(C)(C)OC(=O)Oc1ccc(C2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of tert-butyl [4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl] carbonate?
The InChIKey is LWYUZQWKOATKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-16(2,3)23-15(19)20-13-10-8-12(9-11-13)14-21-17(4,5)18(6,7)22-14/h8-11,14H,1-7H3.
What are the key properties of tert-butyl [4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl] carbonate?
tert-butyl [4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl] carbonate has a molecular weight of 322.40 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl] carbonate is sourced from PubChem (CID 67978652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).