(Z)-2-ethyl-12-hydroxy-N,N-bis(hydroxymethyl)octadec-9-enamide

C22H43NO4 — CID 139887018

IUPAC(Z)-2-ethyl-12-hydroxy-N,N-bis(hydroxymethyl)octadec-9-enamide
SMILESCCCCCCC(O)C/C=C\CCCCCCC(CC)C(=O)N(CO)CO
InChIInChI=1S/C22H43NO4/c1-3-5-6-13-16-21(26)17-14-11-9-7-8-10-12-15-20(4-2)22(27)23(18-24)19-25/h11,14,20-21,24-26H,3-10,12-13,15-19H2,1-2H3/b14-11-
InChIKeyAPCRILPKNHUODV-KAMYIIQDSA-N
MW385.59 g/mol
LogP4.36
Rot. Bonds18

About (Z)-2-ethyl-12-hydroxy-N,N-bis(hydroxymethyl)octadec-9-enamide

(Z)-2-ethyl-12-hydroxy-N,N-bis(hydroxymethyl)octadec-9-enamide (PubChem CID 139887018) has the molecular formula C22H43NO4 and a molecular weight of 385.59 g/mol. Its IUPAC name is (Z)-2-ethyl-12-hydroxy-N,N-bis(hydroxymethyl)octadec-9-enamide.

Molecular Properties

Compound Name(Z)-2-ethyl-12-hydroxy-N,N-bis(hydroxymethyl)octadec-9-enamide
PubChem CID139887018
Molecular FormulaC22H43NO4
Molecular Weight385.59 g/mol
Exact Mass385.32
IUPAC Name(Z)-2-ethyl-12-hydroxy-N,N-bis(hydroxymethyl)octadec-9-enamide
SMILESCCCCCCC(O)C/C=C\CCCCCCC(CC)C(=O)N(CO)CO
InChIInChI=1S/C22H43NO4/c1-3-5-6-13-16-21(26)17-14-11-9-7-8-10-12-15-20(4-2)22(27)23(18-24)19-25/h11,14,20-21,24-26H,3-10,12-13,15-19H2,1-2H3/b14-11-
InChIKeyAPCRILPKNHUODV-KAMYIIQDSA-N
XLogP4.36
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.59
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ricinoleic diethanolamide
CID 6441625
N,N-dimethyl ricinoleamide
CID 87189314
(12R)-12-hydroxy-N,N-bis(2-hydroxyethyl)octadec-9-enamide
CID 170415
N,N-dibutylricinoleamide
CID 129726595
N,N-diethylricinoleamide
CID 129728097
12-hydroxy-N,N-bis(2-hydroxyethyl)octadec-9-enamide
CID 73555790
(E)-12-hydroxy-N,N-bis(2-hydroxyethyl)octadec-9-enamide
CID 176472584
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide
CID 21038340
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 21038564
5-[(3aS,5R,6R,6aS)-6-[(E)-4-butyl-4-hydroxyoct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 21038601
5-[(3aS,5R,6R,6aS)-6-[(E,4S)-4-ethyloct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 21038607
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 21038608

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethyl-12-hydroxy-N,N-bis(hydroxymethyl)octadec-9-enamide?
The IUPAC name of (Z)-2-ethyl-12-hydroxy-N,N-bis(hydroxymethyl)octadec-9-enamide (CID 139887018) is (Z)-2-ethyl-12-hydroxy-N,N-bis(hydroxymethyl)octadec-9-enamide.
What is the SMILES notation for (Z)-2-ethyl-12-hydroxy-N,N-bis(hydroxymethyl)octadec-9-enamide?
The canonical SMILES for (Z)-2-ethyl-12-hydroxy-N,N-bis(hydroxymethyl)octadec-9-enamide is CCCCCCC(O)C/C=C\CCCCCCC(CC)C(=O)N(CO)CO.
What is the InChIKey of (Z)-2-ethyl-12-hydroxy-N,N-bis(hydroxymethyl)octadec-9-enamide?
The InChIKey is APCRILPKNHUODV-KAMYIIQDSA-N. The full InChI is InChI=1S/C22H43NO4/c1-3-5-6-13-16-21(26)17-14-11-9-7-8-10-12-15-20(4-2)22(27)23(18-24)19-25/h11,14,20-21,24-26H,3-10,12-13,15-19H2,1-2H3/b14-11-.
What are the key properties of (Z)-2-ethyl-12-hydroxy-N,N-bis(hydroxymethyl)octadec-9-enamide?
(Z)-2-ethyl-12-hydroxy-N,N-bis(hydroxymethyl)octadec-9-enamide has a molecular weight of 385.59 g/mol, XLogP of 4.36, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-12-hydroxy-N,N-bis(hydroxymethyl)octadec-9-enamide is sourced from PubChem (CID 139887018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).