(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]dotriacont-17-enamide

C48H93NO3 — CID 138156492

IUPAC(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]dotriacont-17-enamide
SMILESCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
InChIInChI=1S/C48H93NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-48(52)49-46(45-50)47(51)43-41-39-37-35-33-14-12-10-8-6-4-2/h22-23,41,43,46-47,50-51H,3-21,24-40,42,44-45H2,1-2H3,(H,49,52)/b23-22-,43-41+
InChIKeyFWDNLPXMMKSKMD-AEALKXCKSA-N
MW732.28 g/mol
LogP14.80
Rot. Bonds43

About (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]dotriacont-17-enamide

(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]dotriacont-17-enamide (PubChem CID 138156492) has the molecular formula C48H93NO3 and a molecular weight of 732.28 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]dotriacont-17-enamide.

Molecular Properties

Compound Name(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]dotriacont-17-enamide
PubChem CID138156492
Molecular FormulaC48H93NO3
Molecular Weight732.28 g/mol
Exact Mass731.72
IUPAC Name(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]dotriacont-17-enamide
SMILESCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
InChIInChI=1S/C48H93NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-48(52)49-46(45-50)47(51)43-41-39-37-35-33-14-12-10-8-6-4-2/h22-23,41,43,46-47,50-51H,3-21,24-40,42,44-45H2,1-2H3,(H,49,52)/b23-22-,43-41+
InChIKeyFWDNLPXMMKSKMD-AEALKXCKSA-N
XLogP14.80
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds43
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.28
LogP ≤ 514.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]dotriacont-17-enamide?
The IUPAC name of (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]dotriacont-17-enamide (CID 138156492) is (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]dotriacont-17-enamide.
What is the SMILES notation for (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]dotriacont-17-enamide?
The canonical SMILES for (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]dotriacont-17-enamide is CCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]dotriacont-17-enamide?
The InChIKey is FWDNLPXMMKSKMD-AEALKXCKSA-N. The full InChI is InChI=1S/C48H93NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-48(52)49-46(45-50)47(51)43-41-39-37-35-33-14-12-10-8-6-4-2/h22-23,41,43,46-47,50-51H,3-21,24-40,42,44-45H2,1-2H3,(H,49,52)/b23-22-,43-41+.
What are the key properties of (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]dotriacont-17-enamide?
(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]dotriacont-17-enamide has a molecular weight of 732.28 g/mol, XLogP of 14.80, 43 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]dotriacont-17-enamide is sourced from PubChem (CID 138156492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).