4-[(octadeca-9,12,15-trienoylamino)methyl]cyclohexane-1-carboxylic acid

C26H43NO3 — CID 54386904

IUPAC4-[(octadeca-9,12,15-trienoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(28)27-22-23-18-20-24(21-19-23)26(29)30/h3-4,6-7,9-10,23-24H,2,5,8,11-22H2,1H3,(H,27,28)(H,29,30)
InChIKeyVDWRDUYBXLZKOT-UHFFFAOYSA-N
MW417.63 g/mol
LogP6.58
Rot. Bonds16

About 4-[(octadeca-9,12,15-trienoylamino)methyl]cyclohexane-1-carboxylic acid

4-[(octadeca-9,12,15-trienoylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 54386904) has the molecular formula C26H43NO3 and a molecular weight of 417.63 g/mol. Its IUPAC name is 4-[(octadeca-9,12,15-trienoylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(octadeca-9,12,15-trienoylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID54386904
Molecular FormulaC26H43NO3
Molecular Weight417.63 g/mol
Exact Mass417.32
IUPAC Name4-[(octadeca-9,12,15-trienoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(28)27-22-23-18-20-24(21-19-23)26(29)30/h3-4,6-7,9-10,23-24H,2,5,8,11-22H2,1H3,(H,27,28)(H,29,30)
InChIKeyVDWRDUYBXLZKOT-UHFFFAOYSA-N
XLogP6.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.63
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-[(octadeca-9,12,15-trienoylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(octadeca-9,12,15-trienoylamino)methyl]cyclohexane-1-carboxylic acid (CID 54386904) is 4-[(octadeca-9,12,15-trienoylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(octadeca-9,12,15-trienoylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(octadeca-9,12,15-trienoylamino)methyl]cyclohexane-1-carboxylic acid is CCC=CCC=CCC=CCCCCCCCC(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(octadeca-9,12,15-trienoylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is VDWRDUYBXLZKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(28)27-22-23-18-20-24(21-19-23)26(29)30/h3-4,6-7,9-10,23-24H,2,5,8,11-22H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 4-[(octadeca-9,12,15-trienoylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(octadeca-9,12,15-trienoylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 417.63 g/mol, XLogP of 6.58, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(octadeca-9,12,15-trienoylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 54386904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).