tert-butyl 4,4-bis[4-[1-(2-methylpropoxy)ethoxy]phenyl]pentanoate

C33H50O6 — CID 15375050

IUPACtert-butyl 4,4-bis[4-[1-(2-methylpropoxy)ethoxy]phenyl]pentanoate
SMILESCC(C)COC(C)Oc1ccc(C(C)(CCC(=O)OC(C)(C)C)c2ccc(OC(C)OCC(C)C)cc2)cc1
InChIInChI=1S/C33H50O6/c1-23(2)21-35-25(5)37-29-15-11-27(12-16-29)33(10,20-19-31(34)39-32(7,8)9)28-13-17-30(18-14-28)38-26(6)36-22-24(3)4/h11-18,23-26H,19-22H2,1-10H3
InChIKeyVKJUYMMPRHTZFB-UHFFFAOYSA-N
MW542.76 g/mol
LogP7.91
Rot. Bonds15

About tert-butyl 4,4-bis[4-[1-(2-methylpropoxy)ethoxy]phenyl]pentanoate

tert-butyl 4,4-bis[4-[1-(2-methylpropoxy)ethoxy]phenyl]pentanoate (PubChem CID 15375050) has the molecular formula C33H50O6 and a molecular weight of 542.76 g/mol. Its IUPAC name is tert-butyl 4,4-bis[4-[1-(2-methylpropoxy)ethoxy]phenyl]pentanoate.

Molecular Properties

Compound Nametert-butyl 4,4-bis[4-[1-(2-methylpropoxy)ethoxy]phenyl]pentanoate
PubChem CID15375050
Molecular FormulaC33H50O6
Molecular Weight542.76 g/mol
Exact Mass542.36
IUPAC Nametert-butyl 4,4-bis[4-[1-(2-methylpropoxy)ethoxy]phenyl]pentanoate
SMILESCC(C)COC(C)Oc1ccc(C(C)(CCC(=O)OC(C)(C)C)c2ccc(OC(C)OCC(C)C)cc2)cc1
InChIInChI=1S/C33H50O6/c1-23(2)21-35-25(5)37-29-15-11-27(12-16-29)33(10,20-19-31(34)39-32(7,8)9)28-13-17-30(18-14-28)38-26(6)36-22-24(3)4/h11-18,23-26H,19-22H2,1-10H3
InChIKeyVKJUYMMPRHTZFB-UHFFFAOYSA-N
XLogP7.91
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-bis[4-[1-(2-methylpropoxy)ethoxy]phenyl]pentanoate?
The IUPAC name of tert-butyl 4,4-bis[4-[1-(2-methylpropoxy)ethoxy]phenyl]pentanoate (CID 15375050) is tert-butyl 4,4-bis[4-[1-(2-methylpropoxy)ethoxy]phenyl]pentanoate.
What is the SMILES notation for tert-butyl 4,4-bis[4-[1-(2-methylpropoxy)ethoxy]phenyl]pentanoate?
The canonical SMILES for tert-butyl 4,4-bis[4-[1-(2-methylpropoxy)ethoxy]phenyl]pentanoate is CC(C)COC(C)Oc1ccc(C(C)(CCC(=O)OC(C)(C)C)c2ccc(OC(C)OCC(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 4,4-bis[4-[1-(2-methylpropoxy)ethoxy]phenyl]pentanoate?
The InChIKey is VKJUYMMPRHTZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50O6/c1-23(2)21-35-25(5)37-29-15-11-27(12-16-29)33(10,20-19-31(34)39-32(7,8)9)28-13-17-30(18-14-28)38-26(6)36-22-24(3)4/h11-18,23-26H,19-22H2,1-10H3.
What are the key properties of tert-butyl 4,4-bis[4-[1-(2-methylpropoxy)ethoxy]phenyl]pentanoate?
tert-butyl 4,4-bis[4-[1-(2-methylpropoxy)ethoxy]phenyl]pentanoate has a molecular weight of 542.76 g/mol, XLogP of 7.91, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-bis[4-[1-(2-methylpropoxy)ethoxy]phenyl]pentanoate is sourced from PubChem (CID 15375050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).