(Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxynonacos-14-enamide

C46H89NO4 — CID 138158234

IUPAC(Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxynonacos-14-enamide
SMILESCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
InChIInChI=1S/C46H89NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-45(50)46(51)47-43(42-48)44(49)40-38-36-34-32-30-16-14-12-10-8-6-4-2/h23-24,38,40,43-45,48-50H,3-22,25-37,39,41-42H2,1-2H3,(H,47,51)/b24-23-,40-38+
InChIKeyGBMOZSVLWURBHG-AGPSEHSPSA-N
MW720.22 g/mol
LogP12.99
Rot. Bonds41

About (Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxynonacos-14-enamide

(Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxynonacos-14-enamide (PubChem CID 138158234) has the molecular formula C46H89NO4 and a molecular weight of 720.22 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxynonacos-14-enamide.

Molecular Properties

Compound Name(Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxynonacos-14-enamide
PubChem CID138158234
Molecular FormulaC46H89NO4
Molecular Weight720.22 g/mol
Exact Mass719.68
IUPAC Name(Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxynonacos-14-enamide
SMILESCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
InChIInChI=1S/C46H89NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-45(50)46(51)47-43(42-48)44(49)40-38-36-34-32-30-16-14-12-10-8-6-4-2/h23-24,38,40,43-45,48-50H,3-22,25-37,39,41-42H2,1-2H3,(H,47,51)/b24-23-,40-38+
InChIKeyGBMOZSVLWURBHG-AGPSEHSPSA-N
XLogP12.99
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds41
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.22
LogP ≤ 512.99
H-Bond Donors ≤ 54
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

(Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadec-11-enamide
CID 138296954
(Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]-2-hydroxyhexatriacont-21-enamide
CID 138150117
(Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxyhentriacont-16-enamide
CID 138253608
(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyoctatriacont-21-enamide
CID 138271669
(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-2-hydroxytetracos-11-enamide
CID 138315045
(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyoctadec-11-enamide
CID 138317272
(Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]-2-hydroxynonadec-9-enamide
CID 138237462
(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyhexadec-7-enamide
CID 138276922
(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyheptacos-12-enamide
CID 138154543
(Z)-N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyhentriacont-16-enamide
CID 138146704
(Z)-N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]-2-hydroxytetracos-11-enamide
CID 138224665
(Z)-N-[(E)-1,3-dihydroxyicos-4-en-2-yl]-2-hydroxyicos-11-enamide
CID 138173502

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxynonacos-14-enamide?
The IUPAC name of (Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxynonacos-14-enamide (CID 138158234) is (Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxynonacos-14-enamide.
What is the SMILES notation for (Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxynonacos-14-enamide?
The canonical SMILES for (Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxynonacos-14-enamide is CCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCC/C=C\CCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxynonacos-14-enamide?
The InChIKey is GBMOZSVLWURBHG-AGPSEHSPSA-N. The full InChI is InChI=1S/C46H89NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-45(50)46(51)47-43(42-48)44(49)40-38-36-34-32-30-16-14-12-10-8-6-4-2/h23-24,38,40,43-45,48-50H,3-22,25-37,39,41-42H2,1-2H3,(H,47,51)/b24-23-,40-38+.
What are the key properties of (Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxynonacos-14-enamide?
(Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxynonacos-14-enamide has a molecular weight of 720.22 g/mol, XLogP of 12.99, 41 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxynonacos-14-enamide is sourced from PubChem (CID 138158234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).