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

C27H43NO3 — CID 118714916

IUPACmethyl (Z)-12-[(4-methoxyphenyl)methylideneamino]octadec-9-enoate
SMILESCCCCCCC(C/C=C\CCCCCCCC(=O)OC)/N=C/c1ccc(OC)cc1
InChIInChI=1S/C27H43NO3/c1-4-5-6-13-16-25(28-23-24-19-21-26(30-2)22-20-24)17-14-11-9-7-8-10-12-15-18-27(29)31-3/h11,14,19-23,25H,4-10,12-13,15-18H2,1-3H3/b14-11-,28-23+
InChIKeyJRGHBZNMPLUHIG-WQWFDTIYSA-N
MW429.65 g/mol
LogP7.30
Rot. Bonds18

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

methyl (Z)-12-[(4-methoxyphenyl)methylideneamino]octadec-9-enoate (PubChem CID 118714916) has the molecular formula C27H43NO3 and a molecular weight of 429.65 g/mol. Its IUPAC name is methyl (Z)-12-[(4-methoxyphenyl)methylideneamino]octadec-9-enoate.

Molecular Properties

Compound Namemethyl (Z)-12-[(4-methoxyphenyl)methylideneamino]octadec-9-enoate
PubChem CID118714916
Molecular FormulaC27H43NO3
Molecular Weight429.65 g/mol
Exact Mass429.32
IUPAC Namemethyl (Z)-12-[(4-methoxyphenyl)methylideneamino]octadec-9-enoate
SMILESCCCCCCC(C/C=C\CCCCCCCC(=O)OC)/N=C/c1ccc(OC)cc1
InChIInChI=1S/C27H43NO3/c1-4-5-6-13-16-25(28-23-24-19-21-26(30-2)22-20-24)17-14-11-9-7-8-10-12-15-18-27(29)31-3/h11,14,19-23,25H,4-10,12-13,15-18H2,1-3H3/b14-11-,28-23+
InChIKeyJRGHBZNMPLUHIG-WQWFDTIYSA-N
XLogP7.30
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 57.30
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-methoxyphenyl)methylideneamino]octadec-9-enoate?
The IUPAC name of methyl (Z)-12-[(4-methoxyphenyl)methylideneamino]octadec-9-enoate (CID 118714916) is methyl (Z)-12-[(4-methoxyphenyl)methylideneamino]octadec-9-enoate.
What is the SMILES notation for methyl (Z)-12-[(4-methoxyphenyl)methylideneamino]octadec-9-enoate?
The canonical SMILES for methyl (Z)-12-[(4-methoxyphenyl)methylideneamino]octadec-9-enoate is CCCCCCC(C/C=C\CCCCCCCC(=O)OC)/N=C/c1ccc(OC)cc1.
What is the InChIKey of methyl (Z)-12-[(4-methoxyphenyl)methylideneamino]octadec-9-enoate?
The InChIKey is JRGHBZNMPLUHIG-WQWFDTIYSA-N. The full InChI is InChI=1S/C27H43NO3/c1-4-5-6-13-16-25(28-23-24-19-21-26(30-2)22-20-24)17-14-11-9-7-8-10-12-15-18-27(29)31-3/h11,14,19-23,25H,4-10,12-13,15-18H2,1-3H3/b14-11-,28-23+.
What are the key properties of methyl (Z)-12-[(4-methoxyphenyl)methylideneamino]octadec-9-enoate?
methyl (Z)-12-[(4-methoxyphenyl)methylideneamino]octadec-9-enoate has a molecular weight of 429.65 g/mol, XLogP of 7.30, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-12-[(4-methoxyphenyl)methylideneamino]octadec-9-enoate is sourced from PubChem (CID 118714916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).