(E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadec-9-enamide

C35H67NO3 — CID 134760225

IUPAC(E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCC
InChIInChI=1S/C35H67NO3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,28,30,33-34,37-38H,3-16,19-27,29,31-32H2,1-2H3,(H,36,39)/b18-17+,30-28+/t33-,34+/m0/s1
InChIKeyQBZDFSBLYKCYCD-YVNRUUEWSA-N
MW549.93 g/mol
LogP9.73
Rot. Bonds30

About (E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadec-9-enamide

(E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadec-9-enamide (PubChem CID 134760225) has the molecular formula C35H67NO3 and a molecular weight of 549.93 g/mol. Its IUPAC name is (E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadec-9-enamide.

Molecular Properties

Compound Name(E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadec-9-enamide
PubChem CID134760225
Molecular FormulaC35H67NO3
Molecular Weight549.93 g/mol
Exact Mass549.51
IUPAC Name(E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCC
InChIInChI=1S/C35H67NO3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,28,30,33-34,37-38H,3-16,19-27,29,31-32H2,1-2H3,(H,36,39)/b18-17+,30-28+/t33-,34+/m0/s1
InChIKeyQBZDFSBLYKCYCD-YVNRUUEWSA-N
XLogP9.73
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.93
LogP ≤ 59.73
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

(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)-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 (E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadec-9-enamide?
The IUPAC name of (E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadec-9-enamide (CID 134760225) is (E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadec-9-enamide.
What is the SMILES notation for (E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadec-9-enamide?
The canonical SMILES for (E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadec-9-enamide is CCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCC.
What is the InChIKey of (E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadec-9-enamide?
The InChIKey is QBZDFSBLYKCYCD-YVNRUUEWSA-N. The full InChI is InChI=1S/C35H67NO3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,28,30,33-34,37-38H,3-16,19-27,29,31-32H2,1-2H3,(H,36,39)/b18-17+,30-28+/t33-,34+/m0/s1.
What are the key properties of (E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadec-9-enamide?
(E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadec-9-enamide has a molecular weight of 549.93 g/mol, XLogP of 9.73, 30 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadec-9-enamide is sourced from PubChem (CID 134760225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).