(Z,12R)-12-hydroxy-N,N-bis(2-hydroxyethyl)octadec-9-enamide

C22H43NO4 — CID 6441625

IUPAC(Z,12R)-12-hydroxy-N,N-bis(2-hydroxyethyl)octadec-9-enamide
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N(CCO)CCO
InChIInChI=1S/C22H43NO4/c1-2-3-4-11-14-21(26)15-12-9-7-5-6-8-10-13-16-22(27)23(17-19-24)18-20-25/h9,12,21,24-26H,2-8,10-11,13-20H2,1H3/b12-9-/t21-/m1/s1
InChIKeyPDVQCPFKYPYROG-ZDKIGPTLSA-N
MW385.59 g/mol
LogP3.81
Rot. Bonds19

About (Z,12R)-12-hydroxy-N,N-bis(2-hydroxyethyl)octadec-9-enamide

(Z,12R)-12-hydroxy-N,N-bis(2-hydroxyethyl)octadec-9-enamide (PubChem CID 6441625) has the molecular formula C22H43NO4 and a molecular weight of 385.59 g/mol. Its IUPAC name is (Z,12R)-12-hydroxy-N,N-bis(2-hydroxyethyl)octadec-9-enamide.

Molecular Properties

Compound Name(Z,12R)-12-hydroxy-N,N-bis(2-hydroxyethyl)octadec-9-enamide
PubChem CID6441625
Molecular FormulaC22H43NO4
Molecular Weight385.59 g/mol
Exact Mass385.32
IUPAC Name(Z,12R)-12-hydroxy-N,N-bis(2-hydroxyethyl)octadec-9-enamide
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N(CCO)CCO
InChIInChI=1S/C22H43NO4/c1-2-3-4-11-14-21(26)15-12-9-7-5-6-8-10-13-16-22(27)23(17-19-24)18-20-25/h9,12,21,24-26H,2-8,10-11,13-20H2,1H3/b12-9-/t21-/m1/s1
InChIKeyPDVQCPFKYPYROG-ZDKIGPTLSA-N
XLogP3.81
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.59
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Oleic acid diethanolamide
CID 5371728
(9Z,12Z)-N,N-Bis(2-hydroxyethyl)octadeca-9,12-dien-1-amide
CID 9976267
N-(15Z-tetracosenoyl)-sphinganine
CID 5283576
N-(9Z-octadecenoyl)-sphinganine
CID 6442676
Ricinoleamide MEA
CID 20838731
9-Octadecenamide, N-[2-hydroxy-1-(hydroxymethyl)heptadecyl]-, (9Z)-
CID 6442401
Ricinoleamidopropyl Dimethylamine
CID 6436523
Ricinoleamidopropyl Betaine
CID 76969851
Ricinoleamidopropyltrimonium methosulfate
CID 56842391
Cer(d18:0/26:1(17Z))
CID 5283578
N,N-bis(2-hydroxyethyl)octadeca-9,12-dienamide
CID 42017
Cer(d18:0/18:1(11Z))
CID 53481047

Frequently Asked Questions

What is the IUPAC name of (Z,12R)-12-hydroxy-N,N-bis(2-hydroxyethyl)octadec-9-enamide?
The IUPAC name of (Z,12R)-12-hydroxy-N,N-bis(2-hydroxyethyl)octadec-9-enamide (CID 6441625) is (Z,12R)-12-hydroxy-N,N-bis(2-hydroxyethyl)octadec-9-enamide.
What is the SMILES notation for (Z,12R)-12-hydroxy-N,N-bis(2-hydroxyethyl)octadec-9-enamide?
The canonical SMILES for (Z,12R)-12-hydroxy-N,N-bis(2-hydroxyethyl)octadec-9-enamide is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N(CCO)CCO.
What is the InChIKey of (Z,12R)-12-hydroxy-N,N-bis(2-hydroxyethyl)octadec-9-enamide?
The InChIKey is PDVQCPFKYPYROG-ZDKIGPTLSA-N. The full InChI is InChI=1S/C22H43NO4/c1-2-3-4-11-14-21(26)15-12-9-7-5-6-8-10-13-16-22(27)23(17-19-24)18-20-25/h9,12,21,24-26H,2-8,10-11,13-20H2,1H3/b12-9-/t21-/m1/s1.
What are the key properties of (Z,12R)-12-hydroxy-N,N-bis(2-hydroxyethyl)octadec-9-enamide?
(Z,12R)-12-hydroxy-N,N-bis(2-hydroxyethyl)octadec-9-enamide has a molecular weight of 385.59 g/mol, XLogP of 3.81, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,12R)-12-hydroxy-N,N-bis(2-hydroxyethyl)octadec-9-enamide is sourced from PubChem (CID 6441625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).