ethyl (Z)-2-[[(Z)-20-hydroxyicos-9-enoyl]amino]octadec-9-enoate

C40H75NO4 — CID 141478771

IUPACethyl (Z)-2-[[(Z)-20-hydroxyicos-9-enoyl]amino]octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCC(NC(=O)CCCCCCC/C=C\CCCCCCCCCCO)C(=O)OCC
InChIInChI=1S/C40H75NO4/c1-3-5-6-7-8-9-10-11-17-20-23-26-29-32-35-38(40(44)45-4-2)41-39(43)36-33-30-27-24-21-18-15-13-12-14-16-19-22-25-28-31-34-37-42/h11,13,15,17,38,42H,3-10,12,14,16,18-37H2,1-2H3,(H,41,43)/b15-13-,17-11-
InChIKeyYIZPSRHJKKNPOM-YUGIQPTDSA-N
MW634.04 g/mol
LogP11.47
Rot. Bonds35

About ethyl (Z)-2-[[(Z)-20-hydroxyicos-9-enoyl]amino]octadec-9-enoate

ethyl (Z)-2-[[(Z)-20-hydroxyicos-9-enoyl]amino]octadec-9-enoate (PubChem CID 141478771) has the molecular formula C40H75NO4 and a molecular weight of 634.04 g/mol. Its IUPAC name is ethyl (Z)-2-[[(Z)-20-hydroxyicos-9-enoyl]amino]octadec-9-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[[(Z)-20-hydroxyicos-9-enoyl]amino]octadec-9-enoate
PubChem CID141478771
Molecular FormulaC40H75NO4
Molecular Weight634.04 g/mol
Exact Mass633.57
IUPAC Nameethyl (Z)-2-[[(Z)-20-hydroxyicos-9-enoyl]amino]octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCC(NC(=O)CCCCCCC/C=C\CCCCCCCCCCO)C(=O)OCC
InChIInChI=1S/C40H75NO4/c1-3-5-6-7-8-9-10-11-17-20-23-26-29-32-35-38(40(44)45-4-2)41-39(43)36-33-30-27-24-21-18-15-13-12-14-16-19-22-25-28-31-34-37-42/h11,13,15,17,38,42H,3-10,12,14,16,18-37H2,1-2H3,(H,41,43)/b15-13-,17-11-
InChIKeyYIZPSRHJKKNPOM-YUGIQPTDSA-N
XLogP11.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.04
LogP ≤ 511.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (Z)-2-[[(Z)-20-hydroxyicos-9-enoyl]amino]octadec-9-enoate with MolForge

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Related Compounds

[(9Z,12Z)-octadeca-9,12-dienyl] 9-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]nonanoate
CID 147729582
(Z)-N-(1-amino-1-oxooctadecan-2-yl)docos-13-enamide
CID 139916190
(Z)-2-(octadecanoylamino)docos-13-enamide
CID 175456361
ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate
CID 87749566
[(5S)-6-methoxy-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium
CID 142402364
(2S)-6-amino-2-[[(E)-octadec-9-enoyl]amino]hexanoic acid
CID 87767836
ethyl 9,10-dihydroxyhexadecanoate;ethyl 9,16-dihydroxyhexadecanoate;ethyl 10,16-dihydroxyhexadecanoate;ethyl hexadecanoate;ethyl (Z)-hexadec-9-enoate;ethyl (E)-hexadec-9-enoate;ethyl 9-hydroxyhexadecanoate;ethyl 10-hydroxyhexadecanoate;ethyl 16-hydroxyhexadecanoate;ethyl (Z)-16-hydroxyhexadec-9-enoate;ethyl (E)-16-hydroxyhexadec-9-enoate;ethyl 9,10,16-trihydroxyhexadecanoate
CID 159123238
ditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate
CID 87843170
ethyl 5-amino-2-(hexanoylamino)-5-oxopentanoate
CID 145415933
(2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]pentanoic acid
CID 171116958
ethyl 5-(diaminomethylamino)-2-(dodecanoylamino)pentanoate
CID 11976853
ethyl 5-(aminomethylamino)-2-(undecanoylamino)pentanoate
CID 126551698

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[[(Z)-20-hydroxyicos-9-enoyl]amino]octadec-9-enoate?
The IUPAC name of ethyl (Z)-2-[[(Z)-20-hydroxyicos-9-enoyl]amino]octadec-9-enoate (CID 141478771) is ethyl (Z)-2-[[(Z)-20-hydroxyicos-9-enoyl]amino]octadec-9-enoate.
What is the SMILES notation for ethyl (Z)-2-[[(Z)-20-hydroxyicos-9-enoyl]amino]octadec-9-enoate?
The canonical SMILES for ethyl (Z)-2-[[(Z)-20-hydroxyicos-9-enoyl]amino]octadec-9-enoate is CCCCCCCC/C=C\CCCCCCC(NC(=O)CCCCCCC/C=C\CCCCCCCCCCO)C(=O)OCC.
What is the InChIKey of ethyl (Z)-2-[[(Z)-20-hydroxyicos-9-enoyl]amino]octadec-9-enoate?
The InChIKey is YIZPSRHJKKNPOM-YUGIQPTDSA-N. The full InChI is InChI=1S/C40H75NO4/c1-3-5-6-7-8-9-10-11-17-20-23-26-29-32-35-38(40(44)45-4-2)41-39(43)36-33-30-27-24-21-18-15-13-12-14-16-19-22-25-28-31-34-37-42/h11,13,15,17,38,42H,3-10,12,14,16,18-37H2,1-2H3,(H,41,43)/b15-13-,17-11-.
What are the key properties of ethyl (Z)-2-[[(Z)-20-hydroxyicos-9-enoyl]amino]octadec-9-enoate?
ethyl (Z)-2-[[(Z)-20-hydroxyicos-9-enoyl]amino]octadec-9-enoate has a molecular weight of 634.04 g/mol, XLogP of 11.47, 35 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[[(Z)-20-hydroxyicos-9-enoyl]amino]octadec-9-enoate is sourced from PubChem (CID 141478771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).