2-[(2,3,5-trimethyloct-5-en-3-ylamino)methyl]propanedial

C15H27NO2 — CID 123361974

IUPAC2-[(2,3,5-trimethyloct-5-en-3-ylamino)methyl]propanedial
SMILESCCC=C(C)CC(C)(NCC(C=O)C=O)C(C)C
InChIInChI=1S/C15H27NO2/c1-6-7-13(4)8-15(5,12(2)3)16-9-14(10-17)11-18/h7,10-12,14,16H,6,8-9H2,1-5H3
InChIKeyWWCVTRAJIFEAQI-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.75
Rot. Bonds9

About 2-[(2,3,5-trimethyloct-5-en-3-ylamino)methyl]propanedial

2-[(2,3,5-trimethyloct-5-en-3-ylamino)methyl]propanedial (PubChem CID 123361974) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 2-[(2,3,5-trimethyloct-5-en-3-ylamino)methyl]propanedial.

Molecular Properties

Compound Name2-[(2,3,5-trimethyloct-5-en-3-ylamino)methyl]propanedial
PubChem CID123361974
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name2-[(2,3,5-trimethyloct-5-en-3-ylamino)methyl]propanedial
SMILESCCC=C(C)CC(C)(NCC(C=O)C=O)C(C)C
InChIInChI=1S/C15H27NO2/c1-6-7-13(4)8-15(5,12(2)3)16-9-14(10-17)11-18/h7,10-12,14,16H,6,8-9H2,1-5H3
InChIKeyWWCVTRAJIFEAQI-UHFFFAOYSA-N
XLogP2.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,5-trimethyloct-5-en-3-ylamino)methyl]propanedial?
The IUPAC name of 2-[(2,3,5-trimethyloct-5-en-3-ylamino)methyl]propanedial (CID 123361974) is 2-[(2,3,5-trimethyloct-5-en-3-ylamino)methyl]propanedial.
What is the SMILES notation for 2-[(2,3,5-trimethyloct-5-en-3-ylamino)methyl]propanedial?
The canonical SMILES for 2-[(2,3,5-trimethyloct-5-en-3-ylamino)methyl]propanedial is CCC=C(C)CC(C)(NCC(C=O)C=O)C(C)C.
What is the InChIKey of 2-[(2,3,5-trimethyloct-5-en-3-ylamino)methyl]propanedial?
The InChIKey is WWCVTRAJIFEAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-6-7-13(4)8-15(5,12(2)3)16-9-14(10-17)11-18/h7,10-12,14,16H,6,8-9H2,1-5H3.
What are the key properties of 2-[(2,3,5-trimethyloct-5-en-3-ylamino)methyl]propanedial?
2-[(2,3,5-trimethyloct-5-en-3-ylamino)methyl]propanedial has a molecular weight of 253.39 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,5-trimethyloct-5-en-3-ylamino)methyl]propanedial is sourced from PubChem (CID 123361974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).