methyl 3-(octadeca-1,3-dienylamino)propanoate

C22H41NO2 — CID 168911750

IUPACmethyl 3-(octadeca-1,3-dienylamino)propanoate
SMILESCCCCCCCCCCCCCCC=CC=CNCCC(=O)OC
InChIInChI=1S/C22H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-21-19-22(24)25-2/h16-18,20,23H,3-15,19,21H2,1-2H3
InChIKeyQHKIAYVDEYQDBL-UHFFFAOYSA-N
MW351.58 g/mol
LogP6.30
Rot. Bonds18

About methyl 3-(octadeca-1,3-dienylamino)propanoate

methyl 3-(octadeca-1,3-dienylamino)propanoate (PubChem CID 168911750) has the molecular formula C22H41NO2 and a molecular weight of 351.58 g/mol. Its IUPAC name is methyl 3-(octadeca-1,3-dienylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(octadeca-1,3-dienylamino)propanoate
PubChem CID168911750
Molecular FormulaC22H41NO2
Molecular Weight351.58 g/mol
Exact Mass351.31
IUPAC Namemethyl 3-(octadeca-1,3-dienylamino)propanoate
SMILESCCCCCCCCCCCCCCC=CC=CNCCC(=O)OC
InChIInChI=1S/C22H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-21-19-22(24)25-2/h16-18,20,23H,3-15,19,21H2,1-2H3
InChIKeyQHKIAYVDEYQDBL-UHFFFAOYSA-N
XLogP6.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.58
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(oct-1-enylamino)propanoate
CID 168911743
methyl 3-(hept-1-enylamino)propanoate
CID 168911722
methyl (9E,11E)-hexadeca-9,11-dienoate
CID 175988172
methyl hexadeca-9,11-dienoate
CID 71381501
methyl (9E,11E,13E)-octadeca-9,11,13-trienoate
CID 6433658
methyl (Z)-octadec-9-enoate
CID 5364509
methyl dodec-5-enoate
CID 86010951
methyl (E)-octadec-7-enoate
CID 5364440
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (E)-octadec-12-enoate
CID 5364503

Frequently Asked Questions

What is the IUPAC name of methyl 3-(octadeca-1,3-dienylamino)propanoate?
The IUPAC name of methyl 3-(octadeca-1,3-dienylamino)propanoate (CID 168911750) is methyl 3-(octadeca-1,3-dienylamino)propanoate.
What is the SMILES notation for methyl 3-(octadeca-1,3-dienylamino)propanoate?
The canonical SMILES for methyl 3-(octadeca-1,3-dienylamino)propanoate is CCCCCCCCCCCCCCC=CC=CNCCC(=O)OC.
What is the InChIKey of methyl 3-(octadeca-1,3-dienylamino)propanoate?
The InChIKey is QHKIAYVDEYQDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-21-19-22(24)25-2/h16-18,20,23H,3-15,19,21H2,1-2H3.
What are the key properties of methyl 3-(octadeca-1,3-dienylamino)propanoate?
methyl 3-(octadeca-1,3-dienylamino)propanoate has a molecular weight of 351.58 g/mol, XLogP of 6.30, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(octadeca-1,3-dienylamino)propanoate is sourced from PubChem (CID 168911750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).