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

C33H63NO4 — CID 138205676

IUPAC(Z)-N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]-3-hydroxyoctadec-11-enamide
SMILESCCCCCC/C=C\CCCCCCCC(O)CC(=O)NC(CO)C(O)/C=C/CCCCCCCCCC
InChIInChI=1S/C33H63NO4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-30(36)28-33(38)34-31(29-35)32(37)27-25-23-21-19-14-12-10-8-6-4-2/h13,15,25,27,30-32,35-37H,3-12,14,16-24,26,28-29H2,1-2H3,(H,34,38)/b15-13-,27-25+
InChIKeyLTANEWPSKGIXSG-UAFGXPBGSA-N
MW537.87 g/mol
LogP7.92
Rot. Bonds28

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

(Z)-N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]-3-hydroxyoctadec-11-enamide (PubChem CID 138205676) has the molecular formula C33H63NO4 and a molecular weight of 537.87 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]-3-hydroxyoctadec-11-enamide.

Molecular Properties

Compound Name(Z)-N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]-3-hydroxyoctadec-11-enamide
PubChem CID138205676
Molecular FormulaC33H63NO4
Molecular Weight537.87 g/mol
Exact Mass537.48
IUPAC Name(Z)-N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]-3-hydroxyoctadec-11-enamide
SMILESCCCCCC/C=C\CCCCCCCC(O)CC(=O)NC(CO)C(O)/C=C/CCCCCCCCCC
InChIInChI=1S/C33H63NO4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-30(36)28-33(38)34-31(29-35)32(37)27-25-23-21-19-14-12-10-8-6-4-2/h13,15,25,27,30-32,35-37H,3-12,14,16-24,26,28-29H2,1-2H3,(H,34,38)/b15-13-,27-25+
InChIKeyLTANEWPSKGIXSG-UAFGXPBGSA-N
XLogP7.92
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.87
LogP ≤ 57.92
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-dihydroxynonacos-4-en-2-yl]-3-hydroxyoctacos-13-enamide
CID 138179121
(Z)-N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-3-hydroxytetracos-11-enamide
CID 138299286
(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-3-hydroxypentacos-11-enamide
CID 138216348
(Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-3-hydroxyoctatriacont-21-enamide
CID 138148878
(Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-3-hydroxyheptacos-12-enamide
CID 138155760
(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyhentriacont-16-enamide
CID 138137870
(Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-3-hydroxyheptacos-12-enamide
CID 138222340
(Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-3-hydroxypentacos-11-enamide
CID 138169022
(Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-3-hydroxynonadec-9-enamide
CID 138269495
(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyoctacos-13-enamide
CID 138216774
(Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-3-hydroxyicos-11-enamide
CID 138207829
N-[(4E,8E,12E)-1,3-dihydroxyicosa-4,8,12-trien-2-yl]-3-hydroxynonacosanamide
CID 138157997

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]-3-hydroxyoctadec-11-enamide?
The IUPAC name of (Z)-N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]-3-hydroxyoctadec-11-enamide (CID 138205676) is (Z)-N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]-3-hydroxyoctadec-11-enamide.
What is the SMILES notation for (Z)-N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]-3-hydroxyoctadec-11-enamide?
The canonical SMILES for (Z)-N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]-3-hydroxyoctadec-11-enamide is CCCCCC/C=C\CCCCCCCC(O)CC(=O)NC(CO)C(O)/C=C/CCCCCCCCCC.
What is the InChIKey of (Z)-N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]-3-hydroxyoctadec-11-enamide?
The InChIKey is LTANEWPSKGIXSG-UAFGXPBGSA-N. The full InChI is InChI=1S/C33H63NO4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-30(36)28-33(38)34-31(29-35)32(37)27-25-23-21-19-14-12-10-8-6-4-2/h13,15,25,27,30-32,35-37H,3-12,14,16-24,26,28-29H2,1-2H3,(H,34,38)/b15-13-,27-25+.
What are the key properties of (Z)-N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]-3-hydroxyoctadec-11-enamide?
(Z)-N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]-3-hydroxyoctadec-11-enamide has a molecular weight of 537.87 g/mol, XLogP of 7.92, 28 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-dihydroxypentadec-4-en-2-yl]-3-hydroxyoctadec-11-enamide is sourced from PubChem (CID 138205676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).