1-[bis(2-oxononyl)amino]nonan-2-one

C27H51NO3 — CID 87281530

IUPAC1-[bis(2-oxononyl)amino]nonan-2-one
SMILESCCCCCCCC(=O)CN(CC(=O)CCCCCCC)CC(=O)CCCCCCC
InChIInChI=1S/C27H51NO3/c1-4-7-10-13-16-19-25(29)22-28(23-26(30)20-17-14-11-8-5-2)24-27(31)21-18-15-12-9-6-3/h4-24H2,1-3H3
InChIKeyOLKYBEMXDNQKQM-UHFFFAOYSA-N
MW437.71 g/mol
LogP7.08
Rot. Bonds24

About 1-[bis(2-oxononyl)amino]nonan-2-one

1-[bis(2-oxononyl)amino]nonan-2-one (PubChem CID 87281530) has the molecular formula C27H51NO3 and a molecular weight of 437.71 g/mol. Its IUPAC name is 1-[bis(2-oxononyl)amino]nonan-2-one.

Molecular Properties

Compound Name1-[bis(2-oxononyl)amino]nonan-2-one
PubChem CID87281530
Molecular FormulaC27H51NO3
Molecular Weight437.71 g/mol
Exact Mass437.39
IUPAC Name1-[bis(2-oxononyl)amino]nonan-2-one
SMILESCCCCCCCC(=O)CN(CC(=O)CCCCCCC)CC(=O)CCCCCCC
InChIInChI=1S/C27H51NO3/c1-4-7-10-13-16-19-25(29)22-28(23-26(30)20-17-14-11-8-5-2)24-27(31)21-18-15-12-9-6-3/h4-24H2,1-3H3
InChIKeyOLKYBEMXDNQKQM-UHFFFAOYSA-N
XLogP7.08
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.71
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[bis(2-oxononyl)amino]nonan-2-one;hydrochloride
CID 173048844
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
dodecan-5-one
CID 29771
1-bromooctan-2-one
CID 3015323
heptacosane-10,12-dione
CID 14235516
ethene;tridecan-7-one
CID 159715360

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-oxononyl)amino]nonan-2-one?
The IUPAC name of 1-[bis(2-oxononyl)amino]nonan-2-one (CID 87281530) is 1-[bis(2-oxononyl)amino]nonan-2-one.
What is the SMILES notation for 1-[bis(2-oxononyl)amino]nonan-2-one?
The canonical SMILES for 1-[bis(2-oxononyl)amino]nonan-2-one is CCCCCCCC(=O)CN(CC(=O)CCCCCCC)CC(=O)CCCCCCC.
What is the InChIKey of 1-[bis(2-oxononyl)amino]nonan-2-one?
The InChIKey is OLKYBEMXDNQKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51NO3/c1-4-7-10-13-16-19-25(29)22-28(23-26(30)20-17-14-11-8-5-2)24-27(31)21-18-15-12-9-6-3/h4-24H2,1-3H3.
What are the key properties of 1-[bis(2-oxononyl)amino]nonan-2-one?
1-[bis(2-oxononyl)amino]nonan-2-one has a molecular weight of 437.71 g/mol, XLogP of 7.08, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-oxononyl)amino]nonan-2-one is sourced from PubChem (CID 87281530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).