1-[(3-ethyl-4-methylundecan-4-yl)amino]octan-3-one

C22H45NO — CID 88749117

IUPAC1-[(3-ethyl-4-methylundecan-4-yl)amino]octan-3-one
SMILESCCCCCCCC(C)(NCCC(=O)CCCCC)C(CC)CC
InChIInChI=1S/C22H45NO/c1-6-10-12-13-15-18-22(5,20(8-3)9-4)23-19-17-21(24)16-14-11-7-2/h20,23H,6-19H2,1-5H3
InChIKeyNPPPXRMXUIHOGG-UHFFFAOYSA-N
MW339.61 g/mol
LogP6.67
Rot. Bonds17

About 1-[(3-ethyl-4-methylundecan-4-yl)amino]octan-3-one

1-[(3-ethyl-4-methylundecan-4-yl)amino]octan-3-one (PubChem CID 88749117) has the molecular formula C22H45NO and a molecular weight of 339.61 g/mol. Its IUPAC name is 1-[(3-ethyl-4-methylundecan-4-yl)amino]octan-3-one.

Molecular Properties

Compound Name1-[(3-ethyl-4-methylundecan-4-yl)amino]octan-3-one
PubChem CID88749117
Molecular FormulaC22H45NO
Molecular Weight339.61 g/mol
Exact Mass339.35
IUPAC Name1-[(3-ethyl-4-methylundecan-4-yl)amino]octan-3-one
SMILESCCCCCCCC(C)(NCCC(=O)CCCCC)C(CC)CC
InChIInChI=1S/C22H45NO/c1-6-10-12-13-15-18-22(5,20(8-3)9-4)23-19-17-21(24)16-14-11-7-2/h20,23H,6-19H2,1-5H3
InChIKeyNPPPXRMXUIHOGG-UHFFFAOYSA-N
XLogP6.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.61
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
2,2-dimethyldodecan-5-one
CID 114970047
1-(methylamino)nonan-3-one
CID 116561157
dodecan-5-one
CID 29771
1-(tert-butylamino)undecan-2-one
CID 116588771
1-(tert-butylamino)nonan-2-one
CID 116588806

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethyl-4-methylundecan-4-yl)amino]octan-3-one?
The IUPAC name of 1-[(3-ethyl-4-methylundecan-4-yl)amino]octan-3-one (CID 88749117) is 1-[(3-ethyl-4-methylundecan-4-yl)amino]octan-3-one.
What is the SMILES notation for 1-[(3-ethyl-4-methylundecan-4-yl)amino]octan-3-one?
The canonical SMILES for 1-[(3-ethyl-4-methylundecan-4-yl)amino]octan-3-one is CCCCCCCC(C)(NCCC(=O)CCCCC)C(CC)CC.
What is the InChIKey of 1-[(3-ethyl-4-methylundecan-4-yl)amino]octan-3-one?
The InChIKey is NPPPXRMXUIHOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO/c1-6-10-12-13-15-18-22(5,20(8-3)9-4)23-19-17-21(24)16-14-11-7-2/h20,23H,6-19H2,1-5H3.
What are the key properties of 1-[(3-ethyl-4-methylundecan-4-yl)amino]octan-3-one?
1-[(3-ethyl-4-methylundecan-4-yl)amino]octan-3-one has a molecular weight of 339.61 g/mol, XLogP of 6.67, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethyl-4-methylundecan-4-yl)amino]octan-3-one is sourced from PubChem (CID 88749117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).