2-[cyclohexyl-[(Z)-octadec-9-enoyl]amino]acetic acid

C26H47NO3 — CID 20836323

IUPAC2-[cyclohexyl-[(Z)-octadec-9-enoyl]amino]acetic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(CC(=O)O)C1CCCCC1
InChIInChI=1S/C26H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(28)27(23-26(29)30)24-20-17-16-18-21-24/h9-10,24H,2-8,11-23H2,1H3,(H,29,30)/b10-9-
InChIKeyDIZJYGAQZVSKEJ-KTKRTIGZSA-N
MW421.67 g/mol
LogP7.27
Rot. Bonds18

About 2-[cyclohexyl-[(Z)-octadec-9-enoyl]amino]acetic acid

2-[cyclohexyl-[(Z)-octadec-9-enoyl]amino]acetic acid (PubChem CID 20836323) has the molecular formula C26H47NO3 and a molecular weight of 421.67 g/mol. Its IUPAC name is 2-[cyclohexyl-[(Z)-octadec-9-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclohexyl-[(Z)-octadec-9-enoyl]amino]acetic acid
PubChem CID20836323
Molecular FormulaC26H47NO3
Molecular Weight421.67 g/mol
Exact Mass421.36
IUPAC Name2-[cyclohexyl-[(Z)-octadec-9-enoyl]amino]acetic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(CC(=O)O)C1CCCCC1
InChIInChI=1S/C26H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(28)27(23-26(29)30)24-20-17-16-18-21-24/h9-10,24H,2-8,11-23H2,1H3,(H,29,30)/b10-9-
InChIKeyDIZJYGAQZVSKEJ-KTKRTIGZSA-N
XLogP7.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.67
LogP ≤ 57.27
H-Bond Donors ≤ 51
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

N-Oleoylglycine
CID 6436908
Oleoyl Sarcosine
CID 6912870
N-Linoleoyl glycine
CID 6433346
Sodium Oleoyl Sarcosinate
CID 23665642
(Z)-N-methyl-N-(1-oxo-9-octadecenyl)glycine, compound with 2,2',2''-nitrilotri(ethanol) (1:1)
CID 6436478
Glycine, N-methyl-N-(1-oxo-9-octadecen-1-yl)-, sodium salt (1:1)
CID 23675452
13-(N-Isopropylheptanamido)tridec-8(Z)-enoic acid
CID 44235173
2-[[(Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoyl]amino]acetic acid
CID 66556285
N-Oleoyl alanine
CID 44423663
N-linolenoylglycine
CID 11515538
(R)-2-Oleamidopropanoic acid
CID 88494111
Oleoyl proline
CID 52922068

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl-[(Z)-octadec-9-enoyl]amino]acetic acid?
The IUPAC name of 2-[cyclohexyl-[(Z)-octadec-9-enoyl]amino]acetic acid (CID 20836323) is 2-[cyclohexyl-[(Z)-octadec-9-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclohexyl-[(Z)-octadec-9-enoyl]amino]acetic acid?
The canonical SMILES for 2-[cyclohexyl-[(Z)-octadec-9-enoyl]amino]acetic acid is CCCCCCCC/C=C\CCCCCCCC(=O)N(CC(=O)O)C1CCCCC1.
What is the InChIKey of 2-[cyclohexyl-[(Z)-octadec-9-enoyl]amino]acetic acid?
The InChIKey is DIZJYGAQZVSKEJ-KTKRTIGZSA-N. The full InChI is InChI=1S/C26H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(28)27(23-26(29)30)24-20-17-16-18-21-24/h9-10,24H,2-8,11-23H2,1H3,(H,29,30)/b10-9-.
What are the key properties of 2-[cyclohexyl-[(Z)-octadec-9-enoyl]amino]acetic acid?
2-[cyclohexyl-[(Z)-octadec-9-enoyl]amino]acetic acid has a molecular weight of 421.67 g/mol, XLogP of 7.27, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl-[(Z)-octadec-9-enoyl]amino]acetic acid is sourced from PubChem (CID 20836323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).