1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-piperidin-1-ylacetyl)amino]henicosanedioate

C47H84N2O5 — CID 166667770

IUPAC1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-piperidin-1-ylacetyl)amino]henicosanedioate
SMILESC=C=C=CC(CCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(C)CCCC)NC(=O)CN1CCCCC1
InChIInChI=1S/C47H84N2O5/c1-5-8-28-42(4)35-39-53-46(51)33-24-19-15-11-13-17-22-31-44(48-45(50)41-49-37-26-21-27-38-49)32-23-18-14-12-16-20-25-34-47(52)54-40-36-43(29-9-6-2)30-10-7-3/h29,42-44H,2,5,7-8,10-28,30-41H2,1,3-4H3,(H,48,50)
InChIKeyUVLPSKZLNOPMDG-UHFFFAOYSA-N
MW757.20 g/mol
LogP11.97
Rot. Bonds36

About 1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-piperidin-1-ylacetyl)amino]henicosanedioate

1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-piperidin-1-ylacetyl)amino]henicosanedioate (PubChem CID 166667770) has the molecular formula C47H84N2O5 and a molecular weight of 757.20 g/mol. Its IUPAC name is 1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-piperidin-1-ylacetyl)amino]henicosanedioate.

Molecular Properties

Compound Name1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-piperidin-1-ylacetyl)amino]henicosanedioate
PubChem CID166667770
Molecular FormulaC47H84N2O5
Molecular Weight757.20 g/mol
Exact Mass756.64
IUPAC Name1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-piperidin-1-ylacetyl)amino]henicosanedioate
SMILESC=C=C=CC(CCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(C)CCCC)NC(=O)CN1CCCCC1
InChIInChI=1S/C47H84N2O5/c1-5-8-28-42(4)35-39-53-46(51)33-24-19-15-11-13-17-22-31-44(48-45(50)41-49-37-26-21-27-38-49)32-23-18-14-12-16-20-25-34-47(52)54-40-36-43(29-9-6-2)30-10-7-3/h29,42-44H,2,5,7-8,10-28,30-41H2,1,3-4H3,(H,48,50)
InChIKeyUVLPSKZLNOPMDG-UHFFFAOYSA-N
XLogP11.97
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.20
LogP ≤ 511.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-piperidin-1-ylacetyl)amino]henicosanedioate?
The IUPAC name of 1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-piperidin-1-ylacetyl)amino]henicosanedioate (CID 166667770) is 1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-piperidin-1-ylacetyl)amino]henicosanedioate.
What is the SMILES notation for 1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-piperidin-1-ylacetyl)amino]henicosanedioate?
The canonical SMILES for 1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-piperidin-1-ylacetyl)amino]henicosanedioate is C=C=C=CC(CCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(C)CCCC)NC(=O)CN1CCCCC1.
What is the InChIKey of 1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-piperidin-1-ylacetyl)amino]henicosanedioate?
The InChIKey is UVLPSKZLNOPMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H84N2O5/c1-5-8-28-42(4)35-39-53-46(51)33-24-19-15-11-13-17-22-31-44(48-45(50)41-49-37-26-21-27-38-49)32-23-18-14-12-16-20-25-34-47(52)54-40-36-43(29-9-6-2)30-10-7-3/h29,42-44H,2,5,7-8,10-28,30-41H2,1,3-4H3,(H,48,50).
What are the key properties of 1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-piperidin-1-ylacetyl)amino]henicosanedioate?
1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-piperidin-1-ylacetyl)amino]henicosanedioate has a molecular weight of 757.20 g/mol, XLogP of 11.97, 36 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-piperidin-1-ylacetyl)amino]henicosanedioate is sourced from PubChem (CID 166667770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).