1-(16-decanoyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)decan-1-one

C32H62N2O6 — CID 537315

IUPAC1-(16-decanoyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)decan-1-one
SMILESCCCCCCCCCC(=O)N1CCOCCOCCN(C(=O)CCCCCCCCC)CCOCCOCC1
InChIInChI=1S/C32H62N2O6/c1-3-5-7-9-11-13-15-17-31(35)33-19-23-37-27-29-39-25-21-34(22-26-40-30-28-38-24-20-33)32(36)18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3
InChIKeyKCFZFQABZPSNEJ-UHFFFAOYSA-N
MW570.86 g/mol
LogP6.01
Rot. Bonds16

About 1-(16-decanoyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)decan-1-one

1-(16-decanoyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)decan-1-one (PubChem CID 537315) has the molecular formula C32H62N2O6 and a molecular weight of 570.86 g/mol. Its IUPAC name is 1-(16-decanoyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)decan-1-one.

Molecular Properties

Compound Name1-(16-decanoyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)decan-1-one
PubChem CID537315
Molecular FormulaC32H62N2O6
Molecular Weight570.86 g/mol
Exact Mass570.46
IUPAC Name1-(16-decanoyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)decan-1-one
SMILESCCCCCCCCCC(=O)N1CCOCCOCCN(C(=O)CCCCCCCCC)CCOCCOCC1
InChIInChI=1S/C32H62N2O6/c1-3-5-7-9-11-13-15-17-31(35)33-19-23-37-27-29-39-25-21-34(22-26-40-30-28-38-24-20-33)32(36)18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3
InChIKeyKCFZFQABZPSNEJ-UHFFFAOYSA-N
XLogP6.01
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.86
LogP ≤ 56.01
H-Bond Donors ≤ 50
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-(16-decanoyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)decan-1-one?
The IUPAC name of 1-(16-decanoyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)decan-1-one (CID 537315) is 1-(16-decanoyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)decan-1-one.
What is the SMILES notation for 1-(16-decanoyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)decan-1-one?
The canonical SMILES for 1-(16-decanoyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)decan-1-one is CCCCCCCCCC(=O)N1CCOCCOCCN(C(=O)CCCCCCCCC)CCOCCOCC1.
What is the InChIKey of 1-(16-decanoyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)decan-1-one?
The InChIKey is KCFZFQABZPSNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62N2O6/c1-3-5-7-9-11-13-15-17-31(35)33-19-23-37-27-29-39-25-21-34(22-26-40-30-28-38-24-20-33)32(36)18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3.
What are the key properties of 1-(16-decanoyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)decan-1-one?
1-(16-decanoyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)decan-1-one has a molecular weight of 570.86 g/mol, XLogP of 6.01, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(16-decanoyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)decan-1-one is sourced from PubChem (CID 537315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).