methyl (Z)-12-[(3-methylphenyl)methylideneamino]octadec-9-enoate

C27H43NO2 — CID 118714921

IUPACmethyl (Z)-12-[(3-methylphenyl)methylideneamino]octadec-9-enoate
SMILESCCCCCCC(C/C=C\CCCCCCCC(=O)OC)/N=C/c1cccc(C)c1
InChIInChI=1S/C27H43NO2/c1-4-5-6-13-19-26(28-23-25-18-16-17-24(2)22-25)20-14-11-9-7-8-10-12-15-21-27(29)30-3/h11,14,16-18,22-23,26H,4-10,12-13,15,19-21H2,1-3H3/b14-11-,28-23+
InChIKeyNCCMKXCYIDDLPY-WQWFDTIYSA-N
MW413.65 g/mol
LogP7.60
Rot. Bonds17

About methyl (Z)-12-[(3-methylphenyl)methylideneamino]octadec-9-enoate

methyl (Z)-12-[(3-methylphenyl)methylideneamino]octadec-9-enoate (PubChem CID 118714921) has the molecular formula C27H43NO2 and a molecular weight of 413.65 g/mol. Its IUPAC name is methyl (Z)-12-[(3-methylphenyl)methylideneamino]octadec-9-enoate.

Molecular Properties

Compound Namemethyl (Z)-12-[(3-methylphenyl)methylideneamino]octadec-9-enoate
PubChem CID118714921
Molecular FormulaC27H43NO2
Molecular Weight413.65 g/mol
Exact Mass413.33
IUPAC Namemethyl (Z)-12-[(3-methylphenyl)methylideneamino]octadec-9-enoate
SMILESCCCCCCC(C/C=C\CCCCCCCC(=O)OC)/N=C/c1cccc(C)c1
InChIInChI=1S/C27H43NO2/c1-4-5-6-13-19-26(28-23-25-18-16-17-24(2)22-25)20-14-11-9-7-8-10-12-15-21-27(29)30-3/h11,14,16-18,22-23,26H,4-10,12-13,15,19-21H2,1-3H3/b14-11-,28-23+
InChIKeyNCCMKXCYIDDLPY-WQWFDTIYSA-N
XLogP7.60
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.65
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(3-methylphenyl)methylideneamino]octadec-9-enoate?
The IUPAC name of methyl (Z)-12-[(3-methylphenyl)methylideneamino]octadec-9-enoate (CID 118714921) is methyl (Z)-12-[(3-methylphenyl)methylideneamino]octadec-9-enoate.
What is the SMILES notation for methyl (Z)-12-[(3-methylphenyl)methylideneamino]octadec-9-enoate?
The canonical SMILES for methyl (Z)-12-[(3-methylphenyl)methylideneamino]octadec-9-enoate is CCCCCCC(C/C=C\CCCCCCCC(=O)OC)/N=C/c1cccc(C)c1.
What is the InChIKey of methyl (Z)-12-[(3-methylphenyl)methylideneamino]octadec-9-enoate?
The InChIKey is NCCMKXCYIDDLPY-WQWFDTIYSA-N. The full InChI is InChI=1S/C27H43NO2/c1-4-5-6-13-19-26(28-23-25-18-16-17-24(2)22-25)20-14-11-9-7-8-10-12-15-21-27(29)30-3/h11,14,16-18,22-23,26H,4-10,12-13,15,19-21H2,1-3H3/b14-11-,28-23+.
What are the key properties of methyl (Z)-12-[(3-methylphenyl)methylideneamino]octadec-9-enoate?
methyl (Z)-12-[(3-methylphenyl)methylideneamino]octadec-9-enoate has a molecular weight of 413.65 g/mol, XLogP of 7.60, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-12-[(3-methylphenyl)methylideneamino]octadec-9-enoate is sourced from PubChem (CID 118714921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).