(Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-3-hydroxynonadec-9-enamide

C40H77NO4 — CID 138269495

IUPAC(Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-3-hydroxynonadec-9-enamide
SMILESCCCCCCCCC/C=C\CCCCCC(O)CC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCC
InChIInChI=1S/C40H77NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39(44)38(36-42)41-40(45)35-37(43)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h21,23,32,34,37-39,42-44H,3-20,22,24-31,33,35-36H2,1-2H3,(H,41,45)/b23-21-,34-32+
InChIKeyUCJQCDVSDHNXIK-VKSDGVECSA-N
MW636.06 g/mol
LogP10.65
Rot. Bonds35

About (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-3-hydroxynonadec-9-enamide

(Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-3-hydroxynonadec-9-enamide (PubChem CID 138269495) has the molecular formula C40H77NO4 and a molecular weight of 636.06 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-3-hydroxynonadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-3-hydroxynonadec-9-enamide
PubChem CID138269495
Molecular FormulaC40H77NO4
Molecular Weight636.06 g/mol
Exact Mass635.59
IUPAC Name(Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-3-hydroxynonadec-9-enamide
SMILESCCCCCCCCC/C=C\CCCCCC(O)CC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCC
InChIInChI=1S/C40H77NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39(44)38(36-42)41-40(45)35-37(43)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h21,23,32,34,37-39,42-44H,3-20,22,24-31,33,35-36H2,1-2H3,(H,41,45)/b23-21-,34-32+
InChIKeyUCJQCDVSDHNXIK-VKSDGVECSA-N
XLogP10.65
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.06
LogP ≤ 510.65
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-dihydroxytetracos-4-en-2-yl]-3-hydroxyoctacos-13-enamide
CID 138216774
(Z)-N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]-3-hydroxyoctadec-11-enamide
CID 138205676
(Z)-N-[(4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]-3-hydroxynonacos-14-enamide
CID 138195680
N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]-3-hydroxyoctatriacontanamide
CID 138163365

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-3-hydroxynonadec-9-enamide?
The IUPAC name of (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-3-hydroxynonadec-9-enamide (CID 138269495) is (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-3-hydroxynonadec-9-enamide.
What is the SMILES notation for (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-3-hydroxynonadec-9-enamide?
The canonical SMILES for (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-3-hydroxynonadec-9-enamide is CCCCCCCCC/C=C\CCCCCC(O)CC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-3-hydroxynonadec-9-enamide?
The InChIKey is UCJQCDVSDHNXIK-VKSDGVECSA-N. The full InChI is InChI=1S/C40H77NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39(44)38(36-42)41-40(45)35-37(43)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h21,23,32,34,37-39,42-44H,3-20,22,24-31,33,35-36H2,1-2H3,(H,41,45)/b23-21-,34-32+.
What are the key properties of (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-3-hydroxynonadec-9-enamide?
(Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-3-hydroxynonadec-9-enamide has a molecular weight of 636.06 g/mol, XLogP of 10.65, 35 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-dihydroxyhenicos-4-en-2-yl]-3-hydroxynonadec-9-enamide is sourced from PubChem (CID 138269495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).