methyl (Z)-12-[(4-cyanophenyl)methylideneamino]octadec-9-enoate

C27H40N2O2 — CID 118714919

IUPACmethyl (Z)-12-[(4-cyanophenyl)methylideneamino]octadec-9-enoate
SMILESCCCCCCC(C/C=C\CCCCCCCC(=O)OC)/N=C/c1ccc(C#N)cc1
InChIInChI=1S/C27H40N2O2/c1-3-4-5-12-15-26(29-23-25-20-18-24(22-28)19-21-25)16-13-10-8-6-7-9-11-14-17-27(30)31-2/h10,13,18-21,23,26H,3-9,11-12,14-17H2,1-2H3/b13-10-,29-23+
InChIKeyVSRXXKHITYLXGA-AETAIHJNSA-N
MW424.63 g/mol
LogP7.17
Rot. Bonds17

About methyl (Z)-12-[(4-cyanophenyl)methylideneamino]octadec-9-enoate

methyl (Z)-12-[(4-cyanophenyl)methylideneamino]octadec-9-enoate (PubChem CID 118714919) has the molecular formula C27H40N2O2 and a molecular weight of 424.63 g/mol. Its IUPAC name is methyl (Z)-12-[(4-cyanophenyl)methylideneamino]octadec-9-enoate.

Molecular Properties

Compound Namemethyl (Z)-12-[(4-cyanophenyl)methylideneamino]octadec-9-enoate
PubChem CID118714919
Molecular FormulaC27H40N2O2
Molecular Weight424.63 g/mol
Exact Mass424.31
IUPAC Namemethyl (Z)-12-[(4-cyanophenyl)methylideneamino]octadec-9-enoate
SMILESCCCCCCC(C/C=C\CCCCCCCC(=O)OC)/N=C/c1ccc(C#N)cc1
InChIInChI=1S/C27H40N2O2/c1-3-4-5-12-15-26(29-23-25-20-18-24(22-28)19-21-25)16-13-10-8-6-7-9-11-14-17-27(30)31-2/h10,13,18-21,23,26H,3-9,11-12,14-17H2,1-2H3/b13-10-,29-23+
InChIKeyVSRXXKHITYLXGA-AETAIHJNSA-N
XLogP7.17
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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)-12-[(4-cyanophenyl)methylideneamino]octadec-9-enoate?
The IUPAC name of methyl (Z)-12-[(4-cyanophenyl)methylideneamino]octadec-9-enoate (CID 118714919) is methyl (Z)-12-[(4-cyanophenyl)methylideneamino]octadec-9-enoate.
What is the SMILES notation for methyl (Z)-12-[(4-cyanophenyl)methylideneamino]octadec-9-enoate?
The canonical SMILES for methyl (Z)-12-[(4-cyanophenyl)methylideneamino]octadec-9-enoate is CCCCCCC(C/C=C\CCCCCCCC(=O)OC)/N=C/c1ccc(C#N)cc1.
What is the InChIKey of methyl (Z)-12-[(4-cyanophenyl)methylideneamino]octadec-9-enoate?
The InChIKey is VSRXXKHITYLXGA-AETAIHJNSA-N. The full InChI is InChI=1S/C27H40N2O2/c1-3-4-5-12-15-26(29-23-25-20-18-24(22-28)19-21-25)16-13-10-8-6-7-9-11-14-17-27(30)31-2/h10,13,18-21,23,26H,3-9,11-12,14-17H2,1-2H3/b13-10-,29-23+.
What are the key properties of methyl (Z)-12-[(4-cyanophenyl)methylideneamino]octadec-9-enoate?
methyl (Z)-12-[(4-cyanophenyl)methylideneamino]octadec-9-enoate has a molecular weight of 424.63 g/mol, XLogP of 7.17, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-12-[(4-cyanophenyl)methylideneamino]octadec-9-enoate is sourced from PubChem (CID 118714919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).