(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]nonacos-14-enamide

C45H87NO3 — CID 138131100

IUPAC(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]nonacos-14-enamide
SMILESCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
InChIInChI=1S/C45H87NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-45(49)46-43(42-47)44(48)40-38-36-34-32-30-14-12-10-8-6-4-2/h22-23,38,40,43-44,47-48H,3-21,24-37,39,41-42H2,1-2H3,(H,46,49)/b23-22-,40-38+
InChIKeyBVQOUKQPVQHIIN-AMDQDZSZSA-N
MW690.20 g/mol
LogP13.63
Rot. Bonds40

About (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]nonacos-14-enamide

(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]nonacos-14-enamide (PubChem CID 138131100) has the molecular formula C45H87NO3 and a molecular weight of 690.20 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]nonacos-14-enamide.

Molecular Properties

Compound Name(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]nonacos-14-enamide
PubChem CID138131100
Molecular FormulaC45H87NO3
Molecular Weight690.20 g/mol
Exact Mass689.67
IUPAC Name(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]nonacos-14-enamide
SMILESCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
InChIInChI=1S/C45H87NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-45(49)46-43(42-47)44(48)40-38-36-34-32-30-14-12-10-8-6-4-2/h22-23,38,40,43-44,47-48H,3-21,24-37,39,41-42H2,1-2H3,(H,46,49)/b23-22-,40-38+
InChIKeyBVQOUKQPVQHIIN-AMDQDZSZSA-N
XLogP13.63
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.20
LogP ≤ 513.63
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'}

Analyze (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]nonacos-14-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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]nonacos-14-enamide?
The IUPAC name of (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]nonacos-14-enamide (CID 138131100) is (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]nonacos-14-enamide.
What is the SMILES notation for (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]nonacos-14-enamide?
The canonical SMILES for (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]nonacos-14-enamide is CCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]nonacos-14-enamide?
The InChIKey is BVQOUKQPVQHIIN-AMDQDZSZSA-N. The full InChI is InChI=1S/C45H87NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-45(49)46-43(42-47)44(48)40-38-36-34-32-30-14-12-10-8-6-4-2/h22-23,38,40,43-44,47-48H,3-21,24-37,39,41-42H2,1-2H3,(H,46,49)/b23-22-,40-38+.
What are the key properties of (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]nonacos-14-enamide?
(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]nonacos-14-enamide has a molecular weight of 690.20 g/mol, XLogP of 13.63, 40 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]nonacos-14-enamide is sourced from PubChem (CID 138131100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).