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

C43H83NO3 — CID 138134010

IUPAC(Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]docos-11-enamide
SMILESCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCC
InChIInChI=1S/C43H83NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-43(47)44-41(40-45)42(46)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h21-22,36,38,41-42,45-46H,3-20,23-35,37,39-40H2,1-2H3,(H,44,47)/b22-21-,38-36+
InChIKeyCEINIKZFXZZBEG-TWCFYHPSSA-N
MW662.14 g/mol
LogP12.85
Rot. Bonds38

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

(Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]docos-11-enamide (PubChem CID 138134010) has the molecular formula C43H83NO3 and a molecular weight of 662.14 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]docos-11-enamide.

Molecular Properties

Compound Name(Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]docos-11-enamide
PubChem CID138134010
Molecular FormulaC43H83NO3
Molecular Weight662.14 g/mol
Exact Mass661.64
IUPAC Name(Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]docos-11-enamide
SMILESCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCC
InChIInChI=1S/C43H83NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-43(47)44-41(40-45)42(46)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h21-22,36,38,41-42,45-46H,3-20,23-35,37,39-40H2,1-2H3,(H,44,47)/b22-21-,38-36+
InChIKeyCEINIKZFXZZBEG-TWCFYHPSSA-N
XLogP12.85
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.14
LogP ≤ 512.85
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]hexacos-11-enamide
CID 138299222
(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,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-dihydroxyhenicos-4-en-2-yl]docos-11-enamide?
The IUPAC name of (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]docos-11-enamide (CID 138134010) is (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]docos-11-enamide.
What is the SMILES notation for (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]docos-11-enamide?
The canonical SMILES for (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]docos-11-enamide is CCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]docos-11-enamide?
The InChIKey is CEINIKZFXZZBEG-TWCFYHPSSA-N. The full InChI is InChI=1S/C43H83NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-43(47)44-41(40-45)42(46)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h21-22,36,38,41-42,45-46H,3-20,23-35,37,39-40H2,1-2H3,(H,44,47)/b22-21-,38-36+.
What are the key properties of (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]docos-11-enamide?
(Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]docos-11-enamide has a molecular weight of 662.14 g/mol, XLogP of 12.85, 38 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-dihydroxyhenicos-4-en-2-yl]docos-11-enamide is sourced from PubChem (CID 138134010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).