(8-methyl-1,3-diazacyclododec-2-en-2-yl) heptadecanoate

C28H54N2O2 — CID 167285119

IUPAC(8-methyl-1,3-diazacyclododec-2-en-2-yl) heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)O/C1=N/CCCCC(C)CCCCN1
InChIInChI=1S/C28H54N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-27(31)32-28-29-24-19-17-21-26(2)22-18-20-25-30-28/h26H,3-25H2,1-2H3,(H,29,30)
InChIKeyYPLXLAQFIPJZJN-UHFFFAOYSA-N
MW450.75 g/mol
LogP8.34
Rot. Bonds15

About (8-methyl-1,3-diazacyclododec-2-en-2-yl) heptadecanoate

(8-methyl-1,3-diazacyclododec-2-en-2-yl) heptadecanoate (PubChem CID 167285119) has the molecular formula C28H54N2O2 and a molecular weight of 450.75 g/mol. Its IUPAC name is (8-methyl-1,3-diazacyclododec-2-en-2-yl) heptadecanoate.

Molecular Properties

Compound Name(8-methyl-1,3-diazacyclododec-2-en-2-yl) heptadecanoate
PubChem CID167285119
Molecular FormulaC28H54N2O2
Molecular Weight450.75 g/mol
Exact Mass450.42
IUPAC Name(8-methyl-1,3-diazacyclododec-2-en-2-yl) heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)O/C1=N/CCCCC(C)CCCCN1
InChIInChI=1S/C28H54N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-27(31)32-28-29-24-19-17-21-26(2)22-18-20-25-30-28/h26H,3-25H2,1-2H3,(H,29,30)
InChIKeyYPLXLAQFIPJZJN-UHFFFAOYSA-N
XLogP8.34
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.75
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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[(1E)-3-methylcyclopentadecen-1-yl] dodecanoate
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[2-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
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pentadecanoyl hexadecanoate
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henicosanoyl docosanoate
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Frequently Asked Questions

What is the IUPAC name of (8-methyl-1,3-diazacyclododec-2-en-2-yl) heptadecanoate?
The IUPAC name of (8-methyl-1,3-diazacyclododec-2-en-2-yl) heptadecanoate (CID 167285119) is (8-methyl-1,3-diazacyclododec-2-en-2-yl) heptadecanoate.
What is the SMILES notation for (8-methyl-1,3-diazacyclododec-2-en-2-yl) heptadecanoate?
The canonical SMILES for (8-methyl-1,3-diazacyclododec-2-en-2-yl) heptadecanoate is CCCCCCCCCCCCCCCCC(=O)O/C1=N/CCCCC(C)CCCCN1.
What is the InChIKey of (8-methyl-1,3-diazacyclododec-2-en-2-yl) heptadecanoate?
The InChIKey is YPLXLAQFIPJZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-27(31)32-28-29-24-19-17-21-26(2)22-18-20-25-30-28/h26H,3-25H2,1-2H3,(H,29,30).
What are the key properties of (8-methyl-1,3-diazacyclododec-2-en-2-yl) heptadecanoate?
(8-methyl-1,3-diazacyclododec-2-en-2-yl) heptadecanoate has a molecular weight of 450.75 g/mol, XLogP of 8.34, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-1,3-diazacyclododec-2-en-2-yl) heptadecanoate is sourced from PubChem (CID 167285119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).