methyl 18-carbamoyloxyoctadecanoate

C20H39NO4 — CID 126739375

IUPACmethyl 18-carbamoyloxyoctadecanoate
SMILESCOC(=O)CCCCCCCCCCCCCCCCCOC(N)=O
InChIInChI=1S/C20H39NO4/c1-24-19(22)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-25-20(21)23/h2-18H2,1H3,(H2,21,23)
InChIKeyDDWAHIRUHAYHPE-UHFFFAOYSA-N
MW357.54 g/mol
LogP5.50
Rot. Bonds18

About methyl 18-carbamoyloxyoctadecanoate

methyl 18-carbamoyloxyoctadecanoate (PubChem CID 126739375) has the molecular formula C20H39NO4 and a molecular weight of 357.54 g/mol. Its IUPAC name is methyl 18-carbamoyloxyoctadecanoate.

Molecular Properties

Compound Namemethyl 18-carbamoyloxyoctadecanoate
PubChem CID126739375
Molecular FormulaC20H39NO4
Molecular Weight357.54 g/mol
Exact Mass357.29
IUPAC Namemethyl 18-carbamoyloxyoctadecanoate
SMILESCOC(=O)CCCCCCCCCCCCCCCCCOC(N)=O
InChIInChI=1S/C20H39NO4/c1-24-19(22)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-25-20(21)23/h2-18H2,1H3,(H2,21,23)
InChIKeyDDWAHIRUHAYHPE-UHFFFAOYSA-N
XLogP5.50
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 55.50
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

bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076
methyl 9-(2-chloroacetyl)oxynonanoate
CID 161447309
1-O-methyl 6-O-octadecyl hexanedioate
CID 91718016
9-carbamoyloxynonyl carbamate
CID 87883969
10-O-butyl 1-O-methyl decanedioate
CID 22057000
methyl octanoate;octyl acetate
CID 158070409
methyl 18-aminononadec-18-enoate
CID 178062071
dimethyl hexanedioate;λ2-stannane
CID 173290075
methyl 10-aminodecanoate
CID 10655700

Frequently Asked Questions

What is the IUPAC name of methyl 18-carbamoyloxyoctadecanoate?
The IUPAC name of methyl 18-carbamoyloxyoctadecanoate (CID 126739375) is methyl 18-carbamoyloxyoctadecanoate.
What is the SMILES notation for methyl 18-carbamoyloxyoctadecanoate?
The canonical SMILES for methyl 18-carbamoyloxyoctadecanoate is COC(=O)CCCCCCCCCCCCCCCCCOC(N)=O.
What is the InChIKey of methyl 18-carbamoyloxyoctadecanoate?
The InChIKey is DDWAHIRUHAYHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO4/c1-24-19(22)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-25-20(21)23/h2-18H2,1H3,(H2,21,23).
What are the key properties of methyl 18-carbamoyloxyoctadecanoate?
methyl 18-carbamoyloxyoctadecanoate has a molecular weight of 357.54 g/mol, XLogP of 5.50, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 18-carbamoyloxyoctadecanoate is sourced from PubChem (CID 126739375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).