propyl 12-[3-(aziridin-1-yl)butylcarbamoyloxy]octadecanoate

C28H54N2O4 — CID 143529881

IUPACpropyl 12-[3-(aziridin-1-yl)butylcarbamoyloxy]octadecanoate
SMILESCCCCCCC(CCCCCCCCCCC(=O)OCCC)OC(=O)NCCC(C)N1CC1
InChIInChI=1S/C28H54N2O4/c1-4-6-7-14-17-26(34-28(32)29-21-20-25(3)30-22-23-30)18-15-12-10-8-9-11-13-16-19-27(31)33-24-5-2/h25-26H,4-24H2,1-3H3,(H,29,32)
InChIKeyVGPRWYXIDXOCLQ-UHFFFAOYSA-N
MW482.75 g/mol
LogP7.00
Rot. Bonds23

About propyl 12-[3-(aziridin-1-yl)butylcarbamoyloxy]octadecanoate

propyl 12-[3-(aziridin-1-yl)butylcarbamoyloxy]octadecanoate (PubChem CID 143529881) has the molecular formula C28H54N2O4 and a molecular weight of 482.75 g/mol. Its IUPAC name is propyl 12-[3-(aziridin-1-yl)butylcarbamoyloxy]octadecanoate.

Molecular Properties

Compound Namepropyl 12-[3-(aziridin-1-yl)butylcarbamoyloxy]octadecanoate
PubChem CID143529881
Molecular FormulaC28H54N2O4
Molecular Weight482.75 g/mol
Exact Mass482.41
IUPAC Namepropyl 12-[3-(aziridin-1-yl)butylcarbamoyloxy]octadecanoate
SMILESCCCCCCC(CCCCCCCCCCC(=O)OCCC)OC(=O)NCCC(C)N1CC1
InChIInChI=1S/C28H54N2O4/c1-4-6-7-14-17-26(34-28(32)29-21-20-25(3)30-22-23-30)18-15-12-10-8-9-11-13-16-19-27(31)33-24-5-2/h25-26H,4-24H2,1-3H3,(H,29,32)
InChIKeyVGPRWYXIDXOCLQ-UHFFFAOYSA-N
XLogP7.00
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.75
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 175983071
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CID 166582160
(18-oxo-18-propoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;propyl 12-hydroxyoctadecanoate
CID 158185605
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
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hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
3-(undecan-4-yloxycarbonylamino)propyl 3-[methyl-[3-[methyl-[3-oxo-3-[3-(undecan-4-yloxycarbonylamino)propoxy]propyl]amino]propyl]amino]propanoate
CID 177084840
8-O-heptadecan-9-yl 1-O-[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]-2-methylpropyl] octanedioate
CID 177257183
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate
CID 146475325
icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate
CID 159897779
3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate
CID 166581991

Frequently Asked Questions

What is the IUPAC name of propyl 12-[3-(aziridin-1-yl)butylcarbamoyloxy]octadecanoate?
The IUPAC name of propyl 12-[3-(aziridin-1-yl)butylcarbamoyloxy]octadecanoate (CID 143529881) is propyl 12-[3-(aziridin-1-yl)butylcarbamoyloxy]octadecanoate.
What is the SMILES notation for propyl 12-[3-(aziridin-1-yl)butylcarbamoyloxy]octadecanoate?
The canonical SMILES for propyl 12-[3-(aziridin-1-yl)butylcarbamoyloxy]octadecanoate is CCCCCCC(CCCCCCCCCCC(=O)OCCC)OC(=O)NCCC(C)N1CC1.
What is the InChIKey of propyl 12-[3-(aziridin-1-yl)butylcarbamoyloxy]octadecanoate?
The InChIKey is VGPRWYXIDXOCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54N2O4/c1-4-6-7-14-17-26(34-28(32)29-21-20-25(3)30-22-23-30)18-15-12-10-8-9-11-13-16-19-27(31)33-24-5-2/h25-26H,4-24H2,1-3H3,(H,29,32).
What are the key properties of propyl 12-[3-(aziridin-1-yl)butylcarbamoyloxy]octadecanoate?
propyl 12-[3-(aziridin-1-yl)butylcarbamoyloxy]octadecanoate has a molecular weight of 482.75 g/mol, XLogP of 7.00, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 12-[3-(aziridin-1-yl)butylcarbamoyloxy]octadecanoate is sourced from PubChem (CID 143529881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).