1-[(octadec-9-enylamino)methyl]cyclohexane-1-carboxylic acid

C26H49NO2 — CID 54131108

IUPAC1-[(octadec-9-enylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCCCCCCCCC=CCCCCCCCCNCC1(C(=O)O)CCCCC1
InChIInChI=1S/C26H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-24-26(25(28)29)21-18-17-19-22-26/h9-10,27H,2-8,11-24H2,1H3,(H,28,29)
InChIKeyNULDKMSORQKBMS-UHFFFAOYSA-N
MW407.68 g/mol
LogP7.65
Rot. Bonds19

About 1-[(octadec-9-enylamino)methyl]cyclohexane-1-carboxylic acid

1-[(octadec-9-enylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 54131108) has the molecular formula C26H49NO2 and a molecular weight of 407.68 g/mol. Its IUPAC name is 1-[(octadec-9-enylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(octadec-9-enylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID54131108
Molecular FormulaC26H49NO2
Molecular Weight407.68 g/mol
Exact Mass407.38
IUPAC Name1-[(octadec-9-enylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCCCCCCCCC=CCCCCCCCCNCC1(C(=O)O)CCCCC1
InChIInChI=1S/C26H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-24-26(25(28)29)21-18-17-19-22-26/h9-10,27H,2-8,11-24H2,1H3,(H,28,29)
InChIKeyNULDKMSORQKBMS-UHFFFAOYSA-N
XLogP7.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.68
LogP ≤ 57.65
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

1-[(pentylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115444674
1-[[(E)-octadec-9-enoyl]amino]cyclohexane-1-carboxylic acid
CID 110188216
1-nonylcyclooctane-1-carboxylic acid
CID 80609308
1-[11-(1-carboxycyclobutyl)undec-6-enyl]cyclobutane-1-carboxylic acid
CID 159161773
1-octylcyclononane-1-carboxylic acid
CID 71245674
(Z)-N-hexadecyloctadec-9-en-1-amine
CID 86624385
(Z)-N-[(Z)-octadec-9-enyl]henicos-12-en-1-amine
CID 146653047
(E)-N-[(E)-heptadec-8-enyl]heptadec-8-en-1-amine
CID 162361236
1-[2-oxo-2-(pentylamino)ethyl]cycloheptane-1-carboxylic acid
CID 43529498
1-[(octylamino)methyl]cyclohexan-1-ol
CID 65106974
2-(octadeca-9,12-dienylamino)acetic acid
CID 54420712
[[(Z)-octadec-9-enyl]amino]methanol
CID 143220768

Frequently Asked Questions

What is the IUPAC name of 1-[(octadec-9-enylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(octadec-9-enylamino)methyl]cyclohexane-1-carboxylic acid (CID 54131108) is 1-[(octadec-9-enylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(octadec-9-enylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(octadec-9-enylamino)methyl]cyclohexane-1-carboxylic acid is CCCCCCCCC=CCCCCCCCCNCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(octadec-9-enylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is NULDKMSORQKBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-24-26(25(28)29)21-18-17-19-22-26/h9-10,27H,2-8,11-24H2,1H3,(H,28,29).
What are the key properties of 1-[(octadec-9-enylamino)methyl]cyclohexane-1-carboxylic acid?
1-[(octadec-9-enylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 407.68 g/mol, XLogP of 7.65, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(octadec-9-enylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 54131108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).