tert-butyl 4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenoxy]butanoate

C36H48O8 — CID 22089212

About tert-butyl 4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenoxy]butanoate

tert-butyl 4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenoxy]butanoate (PubChem CID 22089212) has the molecular formula C36H48O8 and a molecular weight of 608.77 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenoxy]butanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenoxy]butanoate
• PubChem CID: 22089212
• Molecular Formula: C36H48O8
• Molecular Weight: 608.77 g/mol
• Exact Mass: 608.33
• IUPAC Name: tert-butyl 4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenoxy]butanoate
• SMILES: C=CCc1c(OCCCCCOc2cccc(OCCCC(=O)OC(C)(C)C)c2CCC(=O)OC)ccc2c1CCCC2=O
• InChI: InChI=1S/C36H48O8/c1-6-13-28-26-14-10-15-30(37)27(26)19-21-33(28)42-24-9-7-8-23-41-31-16-11-17-32(29(31)20-22-34(38)40-5)43-25-12-18-35(39)44-36(2,3)4/h6,11,16-17,19,21H,1,7-10,12-15,18,20,22-25H2,2-5H3
• InChIKey: BYRFAPWMTFGSND-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.77
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenoxy]butanoate?

The IUPAC name of tert-butyl 4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenoxy]butanoate (CID 22089212) is tert-butyl 4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenoxy]butanoate.

What is the SMILES notation for tert-butyl 4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenoxy]butanoate?

The canonical SMILES for tert-butyl 4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenoxy]butanoate is C=CCc1c(OCCCCCOc2cccc(OCCCC(=O)OC(C)(C)C)c2CCC(=O)OC)ccc2c1CCCC2=O.

What is the InChIKey of tert-butyl 4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenoxy]butanoate?

The InChIKey is BYRFAPWMTFGSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48O8/c1-6-13-28-26-14-10-15-30(37)27(26)19-21-33(28)42-24-9-7-8-23-41-31-16-11-17-32(29(31)20-22-34(38)40-5)43-25-12-18-35(39)44-36(2,3)4/h6,11,16-17,19,21H,1,7-10,12-15,18,20,22-25H2,2-5H3.

What are the key properties of tert-butyl 4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenoxy]butanoate?

tert-butyl 4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenoxy]butanoate has a molecular weight of 608.77 g/mol, XLogP of 7.17, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenoxy]butanoate is sourced from PubChem (CID 22089212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).