(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]hexacos-11-enamide

C42H81NO3 — CID 138299222

IUPAC(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]hexacos-11-enamide
SMILESCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCC/C=C\CCCCCCCCCCCCCC
InChIInChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-14-12-10-8-6-4-2/h22-23,35,37,40-41,44-45H,3-21,24-34,36,38-39H2,1-2H3,(H,43,46)/b23-22-,37-35+
InChIKeyXQPXPFCQVVRQJX-RDFANRIKSA-N
MW648.11 g/mol
LogP12.46
Rot. Bonds37

About (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]hexacos-11-enamide

(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]hexacos-11-enamide (PubChem CID 138299222) has the molecular formula C42H81NO3 and a molecular weight of 648.11 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]hexacos-11-enamide.

Molecular Properties

Compound Name(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]hexacos-11-enamide
PubChem CID138299222
Molecular FormulaC42H81NO3
Molecular Weight648.11 g/mol
Exact Mass647.62
IUPAC Name(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]hexacos-11-enamide
SMILESCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCC/C=C\CCCCCCCCCCCCCC
InChIInChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-14-12-10-8-6-4-2/h22-23,35,37,40-41,44-45H,3-21,24-34,36,38-39H2,1-2H3,(H,43,46)/b23-22-,37-35+
InChIKeyXQPXPFCQVVRQJX-RDFANRIKSA-N
XLogP12.46
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.11
LogP ≤ 512.46
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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Related Compounds

(E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadec-9-enamide
CID 134760225
(Z)-N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]nonadec-9-enamide
CID 138232599
(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]nonacos-14-enamide
CID 138131100
(E)-N-[(E,2S,3R)-1,3-dihydroxytetradec-4-en-2-yl]heptadec-9-enamide
CID 134760738
(Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]dotriacont-17-enamide
CID 138252214
(Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]icos-11-enamide
CID 138249187
(E)-N-[(E,2S,3R)-1,3-dihydroxyhenicos-4-en-2-yl]icos-11-enamide
CID 134743621
(Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]docos-11-enamide
CID 138134010
(Z)-N-[(E,2S)-1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide
CID 171405912
(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]hentriacont-16-enamide
CID 138133966
(Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]tritriacont-18-enamide
CID 138121184
(Z)-N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]hexadec-7-enamide
CID 138207408

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]hexacos-11-enamide?
The IUPAC name of (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]hexacos-11-enamide (CID 138299222) is (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]hexacos-11-enamide.
What is the SMILES notation for (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]hexacos-11-enamide?
The canonical SMILES for (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]hexacos-11-enamide is CCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCC/C=C\CCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]hexacos-11-enamide?
The InChIKey is XQPXPFCQVVRQJX-RDFANRIKSA-N. The full InChI is InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-14-12-10-8-6-4-2/h22-23,35,37,40-41,44-45H,3-21,24-34,36,38-39H2,1-2H3,(H,43,46)/b23-22-,37-35+.
What are the key properties of (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]hexacos-11-enamide?
(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]hexacos-11-enamide has a molecular weight of 648.11 g/mol, XLogP of 12.46, 37 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]hexacos-11-enamide is sourced from PubChem (CID 138299222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).