[(2-tridecyl-1,3-dioxolan-4-yl)amino] octanoate

C24H47NO4 — CID 175480787

IUPAC[(2-tridecyl-1,3-dioxolan-4-yl)amino] octanoate
SMILESCCCCCCCCCCCCCC1OCC(NOC(=O)CCCCCCC)O1
InChIInChI=1S/C24H47NO4/c1-3-5-7-9-10-11-12-13-14-16-18-20-24-27-21-22(28-24)25-29-23(26)19-17-15-8-6-4-2/h22,24-25H,3-21H2,1-2H3
InChIKeyAQJNSXPLRHOGOA-UHFFFAOYSA-N
MW413.64 g/mol
LogP6.79
Rot. Bonds20

About [(2-tridecyl-1,3-dioxolan-4-yl)amino] octanoate

[(2-tridecyl-1,3-dioxolan-4-yl)amino] octanoate (PubChem CID 175480787) has the molecular formula C24H47NO4 and a molecular weight of 413.64 g/mol. Its IUPAC name is [(2-tridecyl-1,3-dioxolan-4-yl)amino] octanoate.

Molecular Properties

Compound Name[(2-tridecyl-1,3-dioxolan-4-yl)amino] octanoate
PubChem CID175480787
Molecular FormulaC24H47NO4
Molecular Weight413.64 g/mol
Exact Mass413.35
IUPAC Name[(2-tridecyl-1,3-dioxolan-4-yl)amino] octanoate
SMILESCCCCCCCCCCCCCC1OCC(NOC(=O)CCCCCCC)O1
InChIInChI=1S/C24H47NO4/c1-3-5-7-9-10-11-12-13-14-16-18-20-24-27-21-22(28-24)25-29-23(26)19-17-15-8-6-4-2/h22,24-25H,3-21H2,1-2H3
InChIKeyAQJNSXPLRHOGOA-UHFFFAOYSA-N
XLogP6.79
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.64
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-[(3S,5S)-5-octyl-1,2,4-trioxolan-3-yl]octanoate
CID 101103058
methyl 2-[[(2S)-2-heptyl-1,3-dioxolan-4-yl]methoxy]acetate
CID 171064920
hexyl 7-(oxiran-2-yl)heptanoate
CID 170189676
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
butyl 2-octyl-1,3-dioxolane-4-carboxylate
CID 157155463
[(2R,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate
CID 88528090
methyl 6-(oxiran-2-yl)hexanoate
CID 71401806
[(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate
CID 88528173
(2S,4R)-4-methyl-2-nonyl-1,3-dioxolane
CID 76959550
(2R,4R)-4-methyl-2-octyl-1,3-dioxolane
CID 76956297
(2R,4S)-4-methyl-2-nonyl-1,3-dioxolane
CID 76959551
(2S,4S)-2-hexyl-4-methyl-1,3-dioxolane
CID 36690472

Frequently Asked Questions

What is the IUPAC name of [(2-tridecyl-1,3-dioxolan-4-yl)amino] octanoate?
The IUPAC name of [(2-tridecyl-1,3-dioxolan-4-yl)amino] octanoate (CID 175480787) is [(2-tridecyl-1,3-dioxolan-4-yl)amino] octanoate.
What is the SMILES notation for [(2-tridecyl-1,3-dioxolan-4-yl)amino] octanoate?
The canonical SMILES for [(2-tridecyl-1,3-dioxolan-4-yl)amino] octanoate is CCCCCCCCCCCCCC1OCC(NOC(=O)CCCCCCC)O1.
What is the InChIKey of [(2-tridecyl-1,3-dioxolan-4-yl)amino] octanoate?
The InChIKey is AQJNSXPLRHOGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO4/c1-3-5-7-9-10-11-12-13-14-16-18-20-24-27-21-22(28-24)25-29-23(26)19-17-15-8-6-4-2/h22,24-25H,3-21H2,1-2H3.
What are the key properties of [(2-tridecyl-1,3-dioxolan-4-yl)amino] octanoate?
[(2-tridecyl-1,3-dioxolan-4-yl)amino] octanoate has a molecular weight of 413.64 g/mol, XLogP of 6.79, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-tridecyl-1,3-dioxolan-4-yl)amino] octanoate is sourced from PubChem (CID 175480787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).