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

C26H47NO2 — CID 57309746

IUPAC4-[(octadeca-9,12-dienylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCCCCCC=CCC=CCCCCCCCCNCC1CCC(C(=O)O)CC1
InChIInChI=1S/C26H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-23-24-18-20-25(21-19-24)26(28)29/h6-7,9-10,24-25,27H,2-5,8,11-23H2,1H3,(H,28,29)
InChIKeyWJECALBTWDJAJQ-UHFFFAOYSA-N
MW405.67 g/mol
LogP7.28
Rot. Bonds18

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

4-[(octadeca-9,12-dienylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 57309746) has the molecular formula C26H47NO2 and a molecular weight of 405.67 g/mol. Its IUPAC name is 4-[(octadeca-9,12-dienylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(octadeca-9,12-dienylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID57309746
Molecular FormulaC26H47NO2
Molecular Weight405.67 g/mol
Exact Mass405.36
IUPAC Name4-[(octadeca-9,12-dienylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCCCCCC=CCC=CCCCCCCCCNCC1CCC(C(=O)O)CC1
InChIInChI=1S/C26H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-23-24-18-20-25(21-19-24)26(28)29/h6-7,9-10,24-25,27H,2-5,8,11-23H2,1H3,(H,28,29)
InChIKeyWJECALBTWDJAJQ-UHFFFAOYSA-N
XLogP7.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.67
LogP ≤ 57.28
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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Related Compounds

9-Octadecenoic acid (9Z)-, compd. with N-butyl-1-butanamine (1:1)
CID 5354265
Oleic acid, compound with dicyclohexylamine (1:1)
CID 20837949
18-(Octadec-9-enylamino)octadec-9-enoic acid
CID 91020819
9-Octadecenoic acid (9Z)-, compd. with 2-ethyl-1-hexanamine (1:1)
CID 6437463
Einecs 258-431-7
CID 6452791
Einecs 298-625-9
CID 44148124
Einecs 275-519-0
CID 44153414
N-butylbutan-1-amine;octadec-9-enoic acid
CID 160900
5-Decyl-19-(icos-19-enylamino)icosanoic acid
CID 20565293
4-[[[(E)-hex-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 21470507
4-[[[(E)-tetradec-9-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 21470566
18-(Tetradecylamino)octadec-9-enoic acid
CID 53647438

Frequently Asked Questions

What is the IUPAC name of 4-[(octadeca-9,12-dienylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(octadeca-9,12-dienylamino)methyl]cyclohexane-1-carboxylic acid (CID 57309746) is 4-[(octadeca-9,12-dienylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(octadeca-9,12-dienylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(octadeca-9,12-dienylamino)methyl]cyclohexane-1-carboxylic acid is CCCCCC=CCC=CCCCCCCCCNCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(octadeca-9,12-dienylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is WJECALBTWDJAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-23-24-18-20-25(21-19-24)26(28)29/h6-7,9-10,24-25,27H,2-5,8,11-23H2,1H3,(H,28,29).
What are the key properties of 4-[(octadeca-9,12-dienylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(octadeca-9,12-dienylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 405.67 g/mol, XLogP of 7.28, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(octadeca-9,12-dienylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57309746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).