(Z,12R)-12-hydroxy-N-[(Z,12R)-12-hydroxyoctadec-9-enoyl]octadec-9-enamide

C36H67NO4 — CID 87119921

IUPAC(Z,12R)-12-hydroxy-N-[(Z,12R)-12-hydroxyoctadec-9-enoyl]octadec-9-enamide
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)NC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC
InChIInChI=1S/C36H67NO4/c1-3-5-7-21-27-33(38)29-23-17-13-9-11-15-19-25-31-35(40)37-36(41)32-26-20-16-12-10-14-18-24-30-34(39)28-22-8-6-4-2/h17-18,23-24,33-34,38-39H,3-16,19-22,25-32H2,1-2H3,(H,37,40,41)/b23-17-,24-18-/t33-,34-/m1/s1
InChIKeyLVWFDVKKZCWCQV-INAQYUPRSA-N
MW577.94 g/mol
LogP9.65
Rot. Bonds30

About (Z,12R)-12-hydroxy-N-[(Z,12R)-12-hydroxyoctadec-9-enoyl]octadec-9-enamide

(Z,12R)-12-hydroxy-N-[(Z,12R)-12-hydroxyoctadec-9-enoyl]octadec-9-enamide (PubChem CID 87119921) has the molecular formula C36H67NO4 and a molecular weight of 577.94 g/mol. Its IUPAC name is (Z,12R)-12-hydroxy-N-[(Z,12R)-12-hydroxyoctadec-9-enoyl]octadec-9-enamide.

Molecular Properties

Compound Name(Z,12R)-12-hydroxy-N-[(Z,12R)-12-hydroxyoctadec-9-enoyl]octadec-9-enamide
PubChem CID87119921
Molecular FormulaC36H67NO4
Molecular Weight577.94 g/mol
Exact Mass577.51
IUPAC Name(Z,12R)-12-hydroxy-N-[(Z,12R)-12-hydroxyoctadec-9-enoyl]octadec-9-enamide
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)NC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC
InChIInChI=1S/C36H67NO4/c1-3-5-7-21-27-33(38)29-23-17-13-9-11-15-19-25-31-35(40)37-36(41)32-26-20-16-12-10-14-18-24-30-34(39)28-22-8-6-4-2/h17-18,23-24,33-34,38-39H,3-16,19-22,25-32H2,1-2H3,(H,37,40,41)/b23-17-,24-18-/t33-,34-/m1/s1
InChIKeyLVWFDVKKZCWCQV-INAQYUPRSA-N
XLogP9.65
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.94
LogP ≤ 59.65
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'}

Analyze (Z,12R)-12-hydroxy-N-[(Z,12R)-12-hydroxyoctadec-9-enoyl]octadec-9-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7R,9Z,26Z,29R)-7,29-dihydroxypentatriaconta-9,26-dien-18-one
CID 166138272
(Z)-12-hydroxy-N-propan-2-yloctadec-9-enamide
CID 135232048
12-hydroxy-N-[2-hydroxy-3-(12-hydroxyoctadec-9-enoylamino)propyl]octadec-9-enamide
CID 54253409
(12R)-12-hydroxy-N-propyloctadec-9-enamide
CID 54296385
12-hydroxyicos-14-enoic acid
CID 169277255
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
12-hydroxyhenicos-14-enoic acid
CID 169277303
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
(E,10S)-henicos-7-en-10-ol
CID 14607531
methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 5354133
aluminum;tris((Z,12R)-12-hydroxyoctadec-9-enoate);zinc
CID 173148136
(Z)-octadec-10-en-8-ol
CID 173051806

Frequently Asked Questions

What is the IUPAC name of (Z,12R)-12-hydroxy-N-[(Z,12R)-12-hydroxyoctadec-9-enoyl]octadec-9-enamide?
The IUPAC name of (Z,12R)-12-hydroxy-N-[(Z,12R)-12-hydroxyoctadec-9-enoyl]octadec-9-enamide (CID 87119921) is (Z,12R)-12-hydroxy-N-[(Z,12R)-12-hydroxyoctadec-9-enoyl]octadec-9-enamide.
What is the SMILES notation for (Z,12R)-12-hydroxy-N-[(Z,12R)-12-hydroxyoctadec-9-enoyl]octadec-9-enamide?
The canonical SMILES for (Z,12R)-12-hydroxy-N-[(Z,12R)-12-hydroxyoctadec-9-enoyl]octadec-9-enamide is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)NC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC.
What is the InChIKey of (Z,12R)-12-hydroxy-N-[(Z,12R)-12-hydroxyoctadec-9-enoyl]octadec-9-enamide?
The InChIKey is LVWFDVKKZCWCQV-INAQYUPRSA-N. The full InChI is InChI=1S/C36H67NO4/c1-3-5-7-21-27-33(38)29-23-17-13-9-11-15-19-25-31-35(40)37-36(41)32-26-20-16-12-10-14-18-24-30-34(39)28-22-8-6-4-2/h17-18,23-24,33-34,38-39H,3-16,19-22,25-32H2,1-2H3,(H,37,40,41)/b23-17-,24-18-/t33-,34-/m1/s1.
What are the key properties of (Z,12R)-12-hydroxy-N-[(Z,12R)-12-hydroxyoctadec-9-enoyl]octadec-9-enamide?
(Z,12R)-12-hydroxy-N-[(Z,12R)-12-hydroxyoctadec-9-enoyl]octadec-9-enamide has a molecular weight of 577.94 g/mol, XLogP of 9.65, 30 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-[(Z,12R)-12-hydroxyoctadec-9-enoyl]octadec-9-enamide is sourced from PubChem (CID 87119921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).