tert-butyl [4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenyl] carbonate;tert-butyl 2-methylprop-2-enoate

C29H36O6 — CID 87583303

IUPACtert-butyl [4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenyl] carbonate;tert-butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)Oc1ccc(C=CC=Cc2ccc(O)cc2)cc1
InChIInChI=1S/C21H22O4.C8H14O2/c1-21(2,3)25-20(23)24-19-14-10-17(11-15-19)7-5-4-6-16-8-12-18(22)13-9-16;1-6(2)7(9)10-8(3,4)5/h4-15,22H,1-3H3;1H2,2-5H3
InChIKeyYGTYJYJKPQUDFV-UHFFFAOYSA-N
MW480.60 g/mol
LogP7.34
Rot. Bonds5

About tert-butyl [4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenyl] carbonate;tert-butyl 2-methylprop-2-enoate

tert-butyl [4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenyl] carbonate;tert-butyl 2-methylprop-2-enoate (PubChem CID 87583303) has the molecular formula C29H36O6 and a molecular weight of 480.60 g/mol. Its IUPAC name is tert-butyl [4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenyl] carbonate;tert-butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Nametert-butyl [4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenyl] carbonate;tert-butyl 2-methylprop-2-enoate
PubChem CID87583303
Molecular FormulaC29H36O6
Molecular Weight480.60 g/mol
Exact Mass480.25
IUPAC Nametert-butyl [4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenyl] carbonate;tert-butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)Oc1ccc(C=CC=Cc2ccc(O)cc2)cc1
InChIInChI=1S/C21H22O4.C8H14O2/c1-21(2,3)25-20(23)24-19-14-10-17(11-15-19)7-5-4-6-16-8-12-18(22)13-9-16;1-6(2)7(9)10-8(3,4)5/h4-15,22H,1-3H3;1H2,2-5H3
InChIKeyYGTYJYJKPQUDFV-UHFFFAOYSA-N
XLogP7.34
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenyl] carbonate;tert-butyl 2-methylprop-2-enoate?
The IUPAC name of tert-butyl [4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenyl] carbonate;tert-butyl 2-methylprop-2-enoate (CID 87583303) is tert-butyl [4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenyl] carbonate;tert-butyl 2-methylprop-2-enoate.
What is the SMILES notation for tert-butyl [4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenyl] carbonate;tert-butyl 2-methylprop-2-enoate?
The canonical SMILES for tert-butyl [4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenyl] carbonate;tert-butyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)Oc1ccc(C=CC=Cc2ccc(O)cc2)cc1.
What is the InChIKey of tert-butyl [4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenyl] carbonate;tert-butyl 2-methylprop-2-enoate?
The InChIKey is YGTYJYJKPQUDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4.C8H14O2/c1-21(2,3)25-20(23)24-19-14-10-17(11-15-19)7-5-4-6-16-8-12-18(22)13-9-16;1-6(2)7(9)10-8(3,4)5/h4-15,22H,1-3H3;1H2,2-5H3.
What are the key properties of tert-butyl [4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenyl] carbonate;tert-butyl 2-methylprop-2-enoate?
tert-butyl [4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenyl] carbonate;tert-butyl 2-methylprop-2-enoate has a molecular weight of 480.60 g/mol, XLogP of 7.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenyl] carbonate;tert-butyl 2-methylprop-2-enoate is sourced from PubChem (CID 87583303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).