[(E)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-hydroxybut-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enyl] 2,2-dimethylbutanoate

C46H72O12 — CID 140779023

About [(E)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-hydroxybut-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enyl] 2,2-dimethylbutanoate

[(E)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-hydroxybut-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enyl] 2,2-dimethylbutanoate (PubChem CID 140779023) has the molecular formula C46H72O12 and a molecular weight of 817.07 g/mol. Its IUPAC name is [(E)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-hydroxybut-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enyl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [(E)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-hydroxybut-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enyl] 2,2-dimethylbutanoate
• PubChem CID: 140779023
• Molecular Formula: C46H72O12
• Molecular Weight: 817.07 g/mol
• Exact Mass: 816.50
• IUPAC Name: [(E)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-hydroxybut-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enyl] 2,2-dimethylbutanoate
• SMILES: CC/C=C(/O)O/C(=C/CC)O/C(=C/CC)O/C(=C/CC)O/C(=C/CC)O/C(=C/CC)O/C(=C/CC)O/C(=C/CC)O/C(=C/CC)O/C(=C\CC)OC(=O)C(C)(C)CC
• InChI: InChI=1S/C46H72O12/c1-14-25-35(47)49-36(26-15-2)50-37(27-16-3)51-38(28-17-4)52-39(29-18-5)53-40(30-19-6)54-41(31-20-7)55-42(32-21-8)56-43(33-22-9)57-44(34-23-10)58-45(48)46(12,13)24-11/h25-34,47H,14-24H2,1-13H3/b35-25-,36-26-,37-27-,38-28-,39-29-,40-30-,41-31-,42-32-,43-33-,44-34+
• InChIKey: VEVHERNDZVCXBX-METAJJIXSA-N
• XLogP: 14.19
• TPSA: 129.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.07
LogP ≤ 5	14.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-hydroxybut-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enyl] 2,2-dimethylbutanoate?

The IUPAC name of [(E)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-hydroxybut-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enyl] 2,2-dimethylbutanoate (CID 140779023) is [(E)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-hydroxybut-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enyl] 2,2-dimethylbutanoate.

What is the SMILES notation for [(E)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-hydroxybut-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enyl] 2,2-dimethylbutanoate?

The canonical SMILES for [(E)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-hydroxybut-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enyl] 2,2-dimethylbutanoate is CC/C=C(/O)O/C(=C/CC)O/C(=C/CC)O/C(=C/CC)O/C(=C/CC)O/C(=C/CC)O/C(=C/CC)O/C(=C/CC)O/C(=C/CC)O/C(=C\CC)OC(=O)C(C)(C)CC.

What is the InChIKey of [(E)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-hydroxybut-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enyl] 2,2-dimethylbutanoate?

The InChIKey is VEVHERNDZVCXBX-METAJJIXSA-N. The full InChI is InChI=1S/C46H72O12/c1-14-25-35(47)49-36(26-15-2)50-37(27-16-3)51-38(28-17-4)52-39(29-18-5)53-40(30-19-6)54-41(31-20-7)55-42(32-21-8)56-43(33-22-9)57-44(34-23-10)58-45(48)46(12,13)24-11/h25-34,47H,14-24H2,1-13H3/b35-25-,36-26-,37-27-,38-28-,39-29-,40-30-,41-31-,42-32-,43-33-,44-34+.

What are the key properties of [(E)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-hydroxybut-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enyl] 2,2-dimethylbutanoate?

[(E)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-hydroxybut-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enyl] 2,2-dimethylbutanoate has a molecular weight of 817.07 g/mol, XLogP of 14.19, 31 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-hydroxybut-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 140779023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).