1-O-[6-(2-oxoazepan-1-yl)hexyl] 6-O-[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-hex-2-enedioate

C28H46N2O6 — CID 145314546

IUPAC1-O-[6-(2-oxoazepan-1-yl)hexyl] 6-O-[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-hex-2-enedioate
SMILESO=C(/C=C\CCC(=O)OCCCCCCN1CCCC1=O)OCCCCCCN1CCCCCC1=O
InChIInChI=1S/C28H46N2O6/c31-25-15-6-5-11-21-29(25)19-9-1-3-12-23-35-27(33)17-7-8-18-28(34)36-24-13-4-2-10-20-30-22-14-16-26(30)32/h7,17H,1-6,8-16,18-24H2/b17-7-
InChIKeyXYBQLDAQODTNJA-IDUWFGFVSA-N
MW506.68 g/mol
LogP4.55
Rot. Bonds18

About 1-O-[6-(2-oxoazepan-1-yl)hexyl] 6-O-[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-hex-2-enedioate

1-O-[6-(2-oxoazepan-1-yl)hexyl] 6-O-[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-hex-2-enedioate (PubChem CID 145314546) has the molecular formula C28H46N2O6 and a molecular weight of 506.68 g/mol. Its IUPAC name is 1-O-[6-(2-oxoazepan-1-yl)hexyl] 6-O-[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-hex-2-enedioate.

Molecular Properties

Compound Name1-O-[6-(2-oxoazepan-1-yl)hexyl] 6-O-[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-hex-2-enedioate
PubChem CID145314546
Molecular FormulaC28H46N2O6
Molecular Weight506.68 g/mol
Exact Mass506.34
IUPAC Name1-O-[6-(2-oxoazepan-1-yl)hexyl] 6-O-[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-hex-2-enedioate
SMILESO=C(/C=C\CCC(=O)OCCCCCCN1CCCC1=O)OCCCCCCN1CCCCCC1=O
InChIInChI=1S/C28H46N2O6/c31-25-15-6-5-11-21-29(25)19-9-1-3-12-23-35-27(33)17-7-8-18-28(34)36-24-13-4-2-10-20-30-22-14-16-26(30)32/h7,17H,1-6,8-16,18-24H2/b17-7-
InChIKeyXYBQLDAQODTNJA-IDUWFGFVSA-N
XLogP4.55
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.68
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[6-(2-oxoazepan-1-yl)hexyl] 6-O-[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-hex-2-enedioate?
The IUPAC name of 1-O-[6-(2-oxoazepan-1-yl)hexyl] 6-O-[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-hex-2-enedioate (CID 145314546) is 1-O-[6-(2-oxoazepan-1-yl)hexyl] 6-O-[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-hex-2-enedioate.
What is the SMILES notation for 1-O-[6-(2-oxoazepan-1-yl)hexyl] 6-O-[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-hex-2-enedioate?
The canonical SMILES for 1-O-[6-(2-oxoazepan-1-yl)hexyl] 6-O-[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-hex-2-enedioate is O=C(/C=C\CCC(=O)OCCCCCCN1CCCC1=O)OCCCCCCN1CCCCCC1=O.
What is the InChIKey of 1-O-[6-(2-oxoazepan-1-yl)hexyl] 6-O-[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-hex-2-enedioate?
The InChIKey is XYBQLDAQODTNJA-IDUWFGFVSA-N. The full InChI is InChI=1S/C28H46N2O6/c31-25-15-6-5-11-21-29(25)19-9-1-3-12-23-35-27(33)17-7-8-18-28(34)36-24-13-4-2-10-20-30-22-14-16-26(30)32/h7,17H,1-6,8-16,18-24H2/b17-7-.
What are the key properties of 1-O-[6-(2-oxoazepan-1-yl)hexyl] 6-O-[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-hex-2-enedioate?
1-O-[6-(2-oxoazepan-1-yl)hexyl] 6-O-[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-hex-2-enedioate has a molecular weight of 506.68 g/mol, XLogP of 4.55, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[6-(2-oxoazepan-1-yl)hexyl] 6-O-[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-hex-2-enedioate is sourced from PubChem (CID 145314546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).