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

C41H79NO4 — CID 138216348

IUPAC(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-3-hydroxypentacos-11-enamide
SMILESCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCC/C=C\CCCCCCCCCCCCC
InChIInChI=1S/C41H79NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-26-28-30-32-34-38(44)36-41(46)42-39(37-43)40(45)35-33-31-29-27-24-14-12-10-8-6-4-2/h21-22,33,35,38-40,43-45H,3-20,23-32,34,36-37H2,1-2H3,(H,42,46)/b22-21-,35-33+
InChIKeyNAAOUKCQBICRCD-GPVNBQOJSA-N
MW650.09 g/mol
LogP11.04
Rot. Bonds36

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

(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-3-hydroxypentacos-11-enamide (PubChem CID 138216348) has the molecular formula C41H79NO4 and a molecular weight of 650.09 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-3-hydroxypentacos-11-enamide.

Molecular Properties

Compound Name(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-3-hydroxypentacos-11-enamide
PubChem CID138216348
Molecular FormulaC41H79NO4
Molecular Weight650.09 g/mol
Exact Mass649.60
IUPAC Name(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-3-hydroxypentacos-11-enamide
SMILESCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCC/C=C\CCCCCCCCCCCCC
InChIInChI=1S/C41H79NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-26-28-30-32-34-38(44)36-41(46)42-39(37-43)40(45)35-33-31-29-27-24-14-12-10-8-6-4-2/h21-22,33,35,38-40,43-45H,3-20,23-32,34,36-37H2,1-2H3,(H,42,46)/b22-21-,35-33+
InChIKeyNAAOUKCQBICRCD-GPVNBQOJSA-N
XLogP11.04
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.09
LogP ≤ 511.04
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-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-[(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-dihydroxyhexadec-4-en-2-yl]-3-hydroxypentacos-11-enamide?
The IUPAC name of (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-3-hydroxypentacos-11-enamide (CID 138216348) is (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-3-hydroxypentacos-11-enamide.
What is the SMILES notation for (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-3-hydroxypentacos-11-enamide?
The canonical SMILES for (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-3-hydroxypentacos-11-enamide is CCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCC/C=C\CCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-3-hydroxypentacos-11-enamide?
The InChIKey is NAAOUKCQBICRCD-GPVNBQOJSA-N. The full InChI is InChI=1S/C41H79NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-26-28-30-32-34-38(44)36-41(46)42-39(37-43)40(45)35-33-31-29-27-24-14-12-10-8-6-4-2/h21-22,33,35,38-40,43-45H,3-20,23-32,34,36-37H2,1-2H3,(H,42,46)/b22-21-,35-33+.
What are the key properties of (Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-3-hydroxypentacos-11-enamide?
(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-3-hydroxypentacos-11-enamide has a molecular weight of 650.09 g/mol, XLogP of 11.04, 36 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-dihydroxyhexadec-4-en-2-yl]-3-hydroxypentacos-11-enamide is sourced from PubChem (CID 138216348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).