methyl (Z)-17-(ethylcarbamoylamino)heptadec-15-enoate

C21H40N2O3 — CID 129016866

IUPACmethyl (Z)-17-(ethylcarbamoylamino)heptadec-15-enoate
SMILESCCNC(=O)NC/C=C\CCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C21H40N2O3/c1-3-22-21(25)23-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20(24)26-2/h15,17H,3-14,16,18-19H2,1-2H3,(H2,22,23,25)/b17-15-
InChIKeyLVRFLSDRRUDXOQ-ICFOKQHNSA-N
MW368.56 g/mol
LogP5.11
Rot. Bonds17

About methyl (Z)-17-(ethylcarbamoylamino)heptadec-15-enoate

methyl (Z)-17-(ethylcarbamoylamino)heptadec-15-enoate (PubChem CID 129016866) has the molecular formula C21H40N2O3 and a molecular weight of 368.56 g/mol. Its IUPAC name is methyl (Z)-17-(ethylcarbamoylamino)heptadec-15-enoate.

Molecular Properties

Compound Namemethyl (Z)-17-(ethylcarbamoylamino)heptadec-15-enoate
PubChem CID129016866
Molecular FormulaC21H40N2O3
Molecular Weight368.56 g/mol
Exact Mass368.30
IUPAC Namemethyl (Z)-17-(ethylcarbamoylamino)heptadec-15-enoate
SMILESCCNC(=O)NC/C=C\CCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C21H40N2O3/c1-3-22-21(25)23-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20(24)26-2/h15,17H,3-14,16,18-19H2,1-2H3,(H2,22,23,25)/b17-15-
InChIKeyLVRFLSDRRUDXOQ-ICFOKQHNSA-N
XLogP5.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-triacont-15-enedioate
CID 10767955
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (Z)-octadec-15-enoate
CID 12963319
methyl (E)-octadec-12-enoate
CID 5364503
methyl (Z)-hexadec-12-enoate
CID 10978485
methyl (E)-hexadec-11-enoate
CID 5364696
methyl (Z)-octadec-9-enoate;phosphane
CID 175307960
dimethyl (E)-hexacos-3-enedioate
CID 118195406

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-17-(ethylcarbamoylamino)heptadec-15-enoate?
The IUPAC name of methyl (Z)-17-(ethylcarbamoylamino)heptadec-15-enoate (CID 129016866) is methyl (Z)-17-(ethylcarbamoylamino)heptadec-15-enoate.
What is the SMILES notation for methyl (Z)-17-(ethylcarbamoylamino)heptadec-15-enoate?
The canonical SMILES for methyl (Z)-17-(ethylcarbamoylamino)heptadec-15-enoate is CCNC(=O)NC/C=C\CCCCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl (Z)-17-(ethylcarbamoylamino)heptadec-15-enoate?
The InChIKey is LVRFLSDRRUDXOQ-ICFOKQHNSA-N. The full InChI is InChI=1S/C21H40N2O3/c1-3-22-21(25)23-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20(24)26-2/h15,17H,3-14,16,18-19H2,1-2H3,(H2,22,23,25)/b17-15-.
What are the key properties of methyl (Z)-17-(ethylcarbamoylamino)heptadec-15-enoate?
methyl (Z)-17-(ethylcarbamoylamino)heptadec-15-enoate has a molecular weight of 368.56 g/mol, XLogP of 5.11, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-17-(ethylcarbamoylamino)heptadec-15-enoate is sourced from PubChem (CID 129016866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).