tert-butyl 4,4-bis[4-(1-propoxyethoxy)phenyl]pentanoate

C31H46O6 — CID 15375047

IUPACtert-butyl 4,4-bis[4-(1-propoxyethoxy)phenyl]pentanoate
SMILESCCCOC(C)Oc1ccc(C(C)(CCC(=O)OC(C)(C)C)c2ccc(OC(C)OCCC)cc2)cc1
InChIInChI=1S/C31H46O6/c1-9-21-33-23(3)35-27-15-11-25(12-16-27)31(8,20-19-29(32)37-30(5,6)7)26-13-17-28(18-14-26)36-24(4)34-22-10-2/h11-18,23-24H,9-10,19-22H2,1-8H3
InChIKeyOVMKHSZTVQVUHH-UHFFFAOYSA-N
MW514.70 g/mol
LogP7.42
Rot. Bonds15

About tert-butyl 4,4-bis[4-(1-propoxyethoxy)phenyl]pentanoate

tert-butyl 4,4-bis[4-(1-propoxyethoxy)phenyl]pentanoate (PubChem CID 15375047) has the molecular formula C31H46O6 and a molecular weight of 514.70 g/mol. Its IUPAC name is tert-butyl 4,4-bis[4-(1-propoxyethoxy)phenyl]pentanoate.

Molecular Properties

Compound Nametert-butyl 4,4-bis[4-(1-propoxyethoxy)phenyl]pentanoate
PubChem CID15375047
Molecular FormulaC31H46O6
Molecular Weight514.70 g/mol
Exact Mass514.33
IUPAC Nametert-butyl 4,4-bis[4-(1-propoxyethoxy)phenyl]pentanoate
SMILESCCCOC(C)Oc1ccc(C(C)(CCC(=O)OC(C)(C)C)c2ccc(OC(C)OCCC)cc2)cc1
InChIInChI=1S/C31H46O6/c1-9-21-33-23(3)35-27-15-11-25(12-16-27)31(8,20-19-29(32)37-30(5,6)7)26-13-17-28(18-14-26)36-24(4)34-22-10-2/h11-18,23-24H,9-10,19-22H2,1-8H3
InChIKeyOVMKHSZTVQVUHH-UHFFFAOYSA-N
XLogP7.42
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4,4-bis[4-(1-propoxyethoxy)phenyl]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-bis[4-(1-propoxyethoxy)phenyl]pentanoate?
The IUPAC name of tert-butyl 4,4-bis[4-(1-propoxyethoxy)phenyl]pentanoate (CID 15375047) is tert-butyl 4,4-bis[4-(1-propoxyethoxy)phenyl]pentanoate.
What is the SMILES notation for tert-butyl 4,4-bis[4-(1-propoxyethoxy)phenyl]pentanoate?
The canonical SMILES for tert-butyl 4,4-bis[4-(1-propoxyethoxy)phenyl]pentanoate is CCCOC(C)Oc1ccc(C(C)(CCC(=O)OC(C)(C)C)c2ccc(OC(C)OCCC)cc2)cc1.
What is the InChIKey of tert-butyl 4,4-bis[4-(1-propoxyethoxy)phenyl]pentanoate?
The InChIKey is OVMKHSZTVQVUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O6/c1-9-21-33-23(3)35-27-15-11-25(12-16-27)31(8,20-19-29(32)37-30(5,6)7)26-13-17-28(18-14-26)36-24(4)34-22-10-2/h11-18,23-24H,9-10,19-22H2,1-8H3.
What are the key properties of tert-butyl 4,4-bis[4-(1-propoxyethoxy)phenyl]pentanoate?
tert-butyl 4,4-bis[4-(1-propoxyethoxy)phenyl]pentanoate has a molecular weight of 514.70 g/mol, XLogP of 7.42, 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-propoxyethoxy)phenyl]pentanoate is sourced from PubChem (CID 15375047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).