(Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxyhentriacont-16-enamide

C48H93NO4 — CID 138253608

IUPAC(Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxyhentriacont-16-enamide
SMILESCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
InChIInChI=1S/C48H93NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-47(52)48(53)49-45(44-50)46(51)42-40-38-36-34-32-16-14-12-10-8-6-4-2/h23-24,40,42,45-47,50-52H,3-22,25-39,41,43-44H2,1-2H3,(H,49,53)/b24-23-,42-40+
InChIKeyRLUUQGLETQTBRT-SCYXVCKPSA-N
MW748.27 g/mol
LogP13.77
Rot. Bonds43

About (Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxyhentriacont-16-enamide

(Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxyhentriacont-16-enamide (PubChem CID 138253608) has the molecular formula C48H93NO4 and a molecular weight of 748.27 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxyhentriacont-16-enamide.

Molecular Properties

Compound Name(Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxyhentriacont-16-enamide
PubChem CID138253608
Molecular FormulaC48H93NO4
Molecular Weight748.27 g/mol
Exact Mass747.71
IUPAC Name(Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxyhentriacont-16-enamide
SMILESCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
InChIInChI=1S/C48H93NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-47(52)48(53)49-45(44-50)46(51)42-40-38-36-34-32-16-14-12-10-8-6-4-2/h23-24,40,42,45-47,50-52H,3-22,25-39,41,43-44H2,1-2H3,(H,49,53)/b24-23-,42-40+
InChIKeyRLUUQGLETQTBRT-SCYXVCKPSA-N
XLogP13.77
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds43
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.27
LogP ≤ 513.77
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-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-dihydroxyheptadec-4-en-2-yl]-2-hydroxynonacos-14-enamide
CID 138158234
(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-hydroxyhentriacont-16-enamide?
The IUPAC name of (Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxyhentriacont-16-enamide (CID 138253608) is (Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxyhentriacont-16-enamide.
What is the SMILES notation for (Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxyhentriacont-16-enamide?
The canonical SMILES for (Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxyhentriacont-16-enamide is CCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxyhentriacont-16-enamide?
The InChIKey is RLUUQGLETQTBRT-SCYXVCKPSA-N. The full InChI is InChI=1S/C48H93NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-47(52)48(53)49-45(44-50)46(51)42-40-38-36-34-32-16-14-12-10-8-6-4-2/h23-24,40,42,45-47,50-52H,3-22,25-39,41,43-44H2,1-2H3,(H,49,53)/b24-23-,42-40+.
What are the key properties of (Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxyhentriacont-16-enamide?
(Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxyhentriacont-16-enamide has a molecular weight of 748.27 g/mol, XLogP of 13.77, 43 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-hydroxyhentriacont-16-enamide is sourced from PubChem (CID 138253608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).