2-heptyldecanal;7-[3-hydroxypropyl(6-methoxyhexyl)amino]heptyl 2-heptylundecanoate

C52H105NO5 — CID 153333316

IUPAC2-heptyldecanal;7-[3-hydroxypropyl(6-methoxyhexyl)amino]heptyl 2-heptylundecanoate
SMILESCCCCCCCCC(C=O)CCCCCCC.CCCCCCCCCC(CCCCCCC)C(=O)OCCCCCCCN(CCCO)CCCCCCOC
InChIInChI=1S/C35H71NO4.C17H34O/c1-4-6-8-10-11-14-20-27-34(26-19-13-9-7-5-2)35(38)40-33-24-17-12-15-21-28-36(30-25-31-37)29-22-16-18-23-32-39-3;1-3-5-7-9-11-13-15-17(16-18)14-12-10-8-6-4-2/h34,37H,4-33H2,1-3H3;16-17H,3-15H2,1-2H3
InChIKeyXVQHZTWSGSIFLK-UHFFFAOYSA-N
MW824.41 g/mol
LogP15.40
Rot. Bonds47

About 2-heptyldecanal;7-[3-hydroxypropyl(6-methoxyhexyl)amino]heptyl 2-heptylundecanoate

2-heptyldecanal;7-[3-hydroxypropyl(6-methoxyhexyl)amino]heptyl 2-heptylundecanoate (PubChem CID 153333316) has the molecular formula C52H105NO5 and a molecular weight of 824.41 g/mol. Its IUPAC name is 2-heptyldecanal;7-[3-hydroxypropyl(6-methoxyhexyl)amino]heptyl 2-heptylundecanoate.

Molecular Properties

Compound Name2-heptyldecanal;7-[3-hydroxypropyl(6-methoxyhexyl)amino]heptyl 2-heptylundecanoate
PubChem CID153333316
Molecular FormulaC52H105NO5
Molecular Weight824.41 g/mol
Exact Mass823.80
IUPAC Name2-heptyldecanal;7-[3-hydroxypropyl(6-methoxyhexyl)amino]heptyl 2-heptylundecanoate
SMILESCCCCCCCCC(C=O)CCCCCCC.CCCCCCCCCC(CCCCCCC)C(=O)OCCCCCCCN(CCCO)CCCCCCOC
InChIInChI=1S/C35H71NO4.C17H34O/c1-4-6-8-10-11-14-20-27-34(26-19-13-9-7-5-2)35(38)40-33-24-17-12-15-21-28-36(30-25-31-37)29-22-16-18-23-32-39-3;1-3-5-7-9-11-13-15-17(16-18)14-12-10-8-6-4-2/h34,37H,4-33H2,1-3H3;16-17H,3-15H2,1-2H3
InChIKeyXVQHZTWSGSIFLK-UHFFFAOYSA-N
XLogP15.40
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.41
LogP ≤ 515.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

12-[3-hydroxypropyl(12-methoxydodecyl)amino]dodecyl 2-heptyldecanoate
CID 170023165
6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate
CID 166805449
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
4-[bis(6-methoxyhexyl)amino]butan-1-ol;2-decyltetradecanal;2-methylundecanal
CID 171814296
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542
6-[6-formyloxyhexyl(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate
CID 171808087
7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
CID 172572343
12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
CID 177064219

Frequently Asked Questions

What is the IUPAC name of 2-heptyldecanal;7-[3-hydroxypropyl(6-methoxyhexyl)amino]heptyl 2-heptylundecanoate?
The IUPAC name of 2-heptyldecanal;7-[3-hydroxypropyl(6-methoxyhexyl)amino]heptyl 2-heptylundecanoate (CID 153333316) is 2-heptyldecanal;7-[3-hydroxypropyl(6-methoxyhexyl)amino]heptyl 2-heptylundecanoate.
What is the SMILES notation for 2-heptyldecanal;7-[3-hydroxypropyl(6-methoxyhexyl)amino]heptyl 2-heptylundecanoate?
The canonical SMILES for 2-heptyldecanal;7-[3-hydroxypropyl(6-methoxyhexyl)amino]heptyl 2-heptylundecanoate is CCCCCCCCC(C=O)CCCCCCC.CCCCCCCCCC(CCCCCCC)C(=O)OCCCCCCCN(CCCO)CCCCCCOC.
What is the InChIKey of 2-heptyldecanal;7-[3-hydroxypropyl(6-methoxyhexyl)amino]heptyl 2-heptylundecanoate?
The InChIKey is XVQHZTWSGSIFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H71NO4.C17H34O/c1-4-6-8-10-11-14-20-27-34(26-19-13-9-7-5-2)35(38)40-33-24-17-12-15-21-28-36(30-25-31-37)29-22-16-18-23-32-39-3;1-3-5-7-9-11-13-15-17(16-18)14-12-10-8-6-4-2/h34,37H,4-33H2,1-3H3;16-17H,3-15H2,1-2H3.
What are the key properties of 2-heptyldecanal;7-[3-hydroxypropyl(6-methoxyhexyl)amino]heptyl 2-heptylundecanoate?
2-heptyldecanal;7-[3-hydroxypropyl(6-methoxyhexyl)amino]heptyl 2-heptylundecanoate has a molecular weight of 824.41 g/mol, XLogP of 15.40, 47 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyldecanal;7-[3-hydroxypropyl(6-methoxyhexyl)amino]heptyl 2-heptylundecanoate is sourced from PubChem (CID 153333316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).