6-[[(Z)-octadec-9-enoyl]amino]hexanoic acid

C24H45NO3 — CID 10971297

IUPAC6-[[(Z)-octadec-9-enoyl]amino]hexanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCCCCC(=O)O
InChIInChI=1S/C24H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(26)25-22-19-16-18-21-24(27)28/h9-10H,2-8,11-22H2,1H3,(H,25,26)(H,27,28)/b10-9-
InChIKeyQYEJSNWIYJRPRK-KTKRTIGZSA-N
MW395.63 g/mol
LogP6.79
Rot. Bonds21

About 6-[[(Z)-octadec-9-enoyl]amino]hexanoic acid

6-[[(Z)-octadec-9-enoyl]amino]hexanoic acid (PubChem CID 10971297) has the molecular formula C24H45NO3 and a molecular weight of 395.63 g/mol. Its IUPAC name is 6-[[(Z)-octadec-9-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(Z)-octadec-9-enoyl]amino]hexanoic acid
PubChem CID10971297
Molecular FormulaC24H45NO3
Molecular Weight395.63 g/mol
Exact Mass395.34
IUPAC Name6-[[(Z)-octadec-9-enoyl]amino]hexanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCCCCC(=O)O
InChIInChI=1S/C24H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(26)25-22-19-16-18-21-24(27)28/h9-10H,2-8,11-22H2,1H3,(H,25,26)(H,27,28)/b10-9-
InChIKeyQYEJSNWIYJRPRK-KTKRTIGZSA-N
XLogP6.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.63
LogP ≤ 56.79
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

N-Oleoylglycine
CID 6436908
9-Octadecenoic acid (9Z)-, compd. with N-butyl-1-butanamine (1:1)
CID 5354265
N-Linoleoyl glycine
CID 6433346
N-oleoyl leucine
CID 52922067
N-arachidonoyl GABA
CID 16759310
N-oleoyl isoleucine
CID 52922065
13-(3-Pentyluredo)tridec-8(Z)-enoic acid
CID 44234656
Potassium Cocoyl Glycinate
CID 168006456
9-Octadecenoic acid (9Z)-, compd. with N1-(9Z)-9-octadecen-1-yl-1,3-propanediamine (1:?)
CID 6441611
9-Octadecenoic acid (9Z)-, compd. with N-ethylethanamine (1:1)
CID 6441406
13-(3-n-Pentylureido)tridec-8(E)-enoic acid
CID 44234663
13-(3-n-Pentylureido)tridec-5(Z)-enoic acid
CID 44234912

Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-octadec-9-enoyl]amino]hexanoic acid?
The IUPAC name of 6-[[(Z)-octadec-9-enoyl]amino]hexanoic acid (CID 10971297) is 6-[[(Z)-octadec-9-enoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(Z)-octadec-9-enoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(Z)-octadec-9-enoyl]amino]hexanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[[(Z)-octadec-9-enoyl]amino]hexanoic acid?
The InChIKey is QYEJSNWIYJRPRK-KTKRTIGZSA-N. The full InChI is InChI=1S/C24H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(26)25-22-19-16-18-21-24(27)28/h9-10H,2-8,11-22H2,1H3,(H,25,26)(H,27,28)/b10-9-.
What are the key properties of 6-[[(Z)-octadec-9-enoyl]amino]hexanoic acid?
6-[[(Z)-octadec-9-enoyl]amino]hexanoic acid has a molecular weight of 395.63 g/mol, XLogP of 6.79, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(Z)-octadec-9-enoyl]amino]hexanoic acid is sourced from PubChem (CID 10971297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).