methyl (Z)-14-(butylcarbamoylamino)tetradec-8-enoate

C20H38N2O3 — CID 45267095

IUPACmethyl (Z)-14-(butylcarbamoylamino)tetradec-8-enoate
SMILESCCCCNC(=O)NCCCCC/C=C\CCCCCCC(=O)OC
InChIInChI=1S/C20H38N2O3/c1-3-4-17-21-20(24)22-18-15-13-11-9-7-5-6-8-10-12-14-16-19(23)25-2/h5,7H,3-4,6,8-18H2,1-2H3,(H2,21,22,24)/b7-5-
InChIKeyCGNYGIBRDHWVDW-ALCCZGGFSA-N
MW354.54 g/mol
LogP4.72
Rot. Bonds16

About methyl (Z)-14-(butylcarbamoylamino)tetradec-8-enoate

methyl (Z)-14-(butylcarbamoylamino)tetradec-8-enoate (PubChem CID 45267095) has the molecular formula C20H38N2O3 and a molecular weight of 354.54 g/mol. Its IUPAC name is methyl (Z)-14-(butylcarbamoylamino)tetradec-8-enoate.

Molecular Properties

Compound Namemethyl (Z)-14-(butylcarbamoylamino)tetradec-8-enoate
PubChem CID45267095
Molecular FormulaC20H38N2O3
Molecular Weight354.54 g/mol
Exact Mass354.29
IUPAC Namemethyl (Z)-14-(butylcarbamoylamino)tetradec-8-enoate
SMILESCCCCNC(=O)NCCCCC/C=C\CCCCCCC(=O)OC
InChIInChI=1S/C20H38N2O3/c1-3-4-17-21-20(24)22-18-15-13-11-9-7-5-6-8-10-12-14-16-19(23)25-2/h5,7H,3-4,6,8-18H2,1-2H3,(H2,21,22,24)/b7-5-
InChIKeyCGNYGIBRDHWVDW-ALCCZGGFSA-N
XLogP4.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 54.72
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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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-14-(butylcarbamoylamino)tetradec-8-enoate?
The IUPAC name of methyl (Z)-14-(butylcarbamoylamino)tetradec-8-enoate (CID 45267095) is methyl (Z)-14-(butylcarbamoylamino)tetradec-8-enoate.
What is the SMILES notation for methyl (Z)-14-(butylcarbamoylamino)tetradec-8-enoate?
The canonical SMILES for methyl (Z)-14-(butylcarbamoylamino)tetradec-8-enoate is CCCCNC(=O)NCCCCC/C=C\CCCCCCC(=O)OC.
What is the InChIKey of methyl (Z)-14-(butylcarbamoylamino)tetradec-8-enoate?
The InChIKey is CGNYGIBRDHWVDW-ALCCZGGFSA-N. The full InChI is InChI=1S/C20H38N2O3/c1-3-4-17-21-20(24)22-18-15-13-11-9-7-5-6-8-10-12-14-16-19(23)25-2/h5,7H,3-4,6,8-18H2,1-2H3,(H2,21,22,24)/b7-5-.
What are the key properties of methyl (Z)-14-(butylcarbamoylamino)tetradec-8-enoate?
methyl (Z)-14-(butylcarbamoylamino)tetradec-8-enoate has a molecular weight of 354.54 g/mol, XLogP of 4.72, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-14-(butylcarbamoylamino)tetradec-8-enoate is sourced from PubChem (CID 45267095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).