N-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-N'-hydroxyoctanediamide

C18H33N3O3 — CID 44507898

IUPACN-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-N'-hydroxyoctanediamide
SMILESCC(C)=CCC[C@H](C)C/C=N/NC(=O)CCCCCCC(=O)NO
InChIInChI=1S/C18H33N3O3/c1-15(2)9-8-10-16(3)13-14-19-20-17(22)11-6-4-5-7-12-18(23)21-24/h9,14,16,24H,4-8,10-13H2,1-3H3,(H,20,22)(H,21,23)/b19-14+/t16-/m0/s1
InChIKeyKYOUFUKKUUBUDI-TWQQJCIXSA-N
MW339.48 g/mol
LogP3.71
Rot. Bonds13

About N-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-N'-hydroxyoctanediamide

N-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-N'-hydroxyoctanediamide (PubChem CID 44507898) has the molecular formula C18H33N3O3 and a molecular weight of 339.48 g/mol. Its IUPAC name is N-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-N'-hydroxyoctanediamide.

Molecular Properties

Compound NameN-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-N'-hydroxyoctanediamide
PubChem CID44507898
Molecular FormulaC18H33N3O3
Molecular Weight339.48 g/mol
Exact Mass339.25
IUPAC NameN-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-N'-hydroxyoctanediamide
SMILESCC(C)=CCC[C@H](C)C/C=N/NC(=O)CCCCCCC(=O)NO
InChIInChI=1S/C18H33N3O3/c1-15(2)9-8-10-16(3)13-14-19-20-17(22)11-6-4-5-7-12-18(23)21-24/h9,14,16,24H,4-8,10-13H2,1-3H3,(H,20,22)(H,21,23)/b19-14+/t16-/m0/s1
InChIKeyKYOUFUKKUUBUDI-TWQQJCIXSA-N
XLogP3.71
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-N'-hydroxyoctanediamide?
The IUPAC name of N-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-N'-hydroxyoctanediamide (CID 44507898) is N-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-N'-hydroxyoctanediamide.
What is the SMILES notation for N-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-N'-hydroxyoctanediamide?
The canonical SMILES for N-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-N'-hydroxyoctanediamide is CC(C)=CCC[C@H](C)C/C=N/NC(=O)CCCCCCC(=O)NO.
What is the InChIKey of N-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-N'-hydroxyoctanediamide?
The InChIKey is KYOUFUKKUUBUDI-TWQQJCIXSA-N. The full InChI is InChI=1S/C18H33N3O3/c1-15(2)9-8-10-16(3)13-14-19-20-17(22)11-6-4-5-7-12-18(23)21-24/h9,14,16,24H,4-8,10-13H2,1-3H3,(H,20,22)(H,21,23)/b19-14+/t16-/m0/s1.
What are the key properties of N-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-N'-hydroxyoctanediamide?
N-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-N'-hydroxyoctanediamide has a molecular weight of 339.48 g/mol, XLogP of 3.71, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-N'-hydroxyoctanediamide is sourced from PubChem (CID 44507898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).