methyl 18-aminononadec-18-enoate

C20H39NO2 — CID 178062071

IUPACmethyl 18-aminononadec-18-enoate
SMILESC=C(N)CCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C20H39NO2/c1-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23-2/h1,3-18,21H2,2H3
InChIKeyZZPLJRMXRGKSHT-UHFFFAOYSA-N
MW325.54 g/mol
LogP5.87
Rot. Bonds17

About methyl 18-aminononadec-18-enoate

methyl 18-aminononadec-18-enoate (PubChem CID 178062071) has the molecular formula C20H39NO2 and a molecular weight of 325.54 g/mol. Its IUPAC name is methyl 18-aminononadec-18-enoate.

Molecular Properties

Compound Namemethyl 18-aminononadec-18-enoate
PubChem CID178062071
Molecular FormulaC20H39NO2
Molecular Weight325.54 g/mol
Exact Mass325.30
IUPAC Namemethyl 18-aminononadec-18-enoate
SMILESC=C(N)CCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C20H39NO2/c1-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23-2/h1,3-18,21H2,2H3
InChIKeyZZPLJRMXRGKSHT-UHFFFAOYSA-N
XLogP5.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.54
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
dimethyl 6,7-dioxododecanedioate
CID 71343651
dimethyl 4-methylidenedecanedioate
CID 10490360
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl hexanedioate;stannane
CID 173290076
methyl 10-aminodecanoate
CID 10655700
methyl 6-methylhept-6-enoate
CID 12590016
methyl 18-carbamoyloxyoctadecanoate
CID 126739375
dimethyl 9-oxooctadecanedioate
CID 544455
dimethyl hexanedioate;molecular hydrogen
CID 173272620

Frequently Asked Questions

What is the IUPAC name of methyl 18-aminononadec-18-enoate?
The IUPAC name of methyl 18-aminononadec-18-enoate (CID 178062071) is methyl 18-aminononadec-18-enoate.
What is the SMILES notation for methyl 18-aminononadec-18-enoate?
The canonical SMILES for methyl 18-aminononadec-18-enoate is C=C(N)CCCCCCCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl 18-aminononadec-18-enoate?
The InChIKey is ZZPLJRMXRGKSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO2/c1-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23-2/h1,3-18,21H2,2H3.
What are the key properties of methyl 18-aminononadec-18-enoate?
methyl 18-aminononadec-18-enoate has a molecular weight of 325.54 g/mol, XLogP of 5.87, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 18-aminononadec-18-enoate is sourced from PubChem (CID 178062071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).