29-hydroxynonacosyl (9Z,12Z)-octadeca-9,12-dienoate

C47H90O3 — CID 166098254

IUPAC29-hydroxynonacosyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C47H90O3/c1-2-3-4-5-6-7-8-9-23-26-29-32-35-38-41-44-47(49)50-46-43-40-37-34-31-28-25-22-20-18-16-14-12-10-11-13-15-17-19-21-24-27-30-33-36-39-42-45-48/h6-7,9,23,48H,2-5,8,10-22,24-46H2,1H3/b7-6-,23-9-
InChIKeyRAYRINZHYUMNGR-MNISMZOMSA-N
MW703.23 g/mol
LogP15.87
Rot. Bonds43

About 29-hydroxynonacosyl (9Z,12Z)-octadeca-9,12-dienoate

29-hydroxynonacosyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 166098254) has the molecular formula C47H90O3 and a molecular weight of 703.23 g/mol. Its IUPAC name is 29-hydroxynonacosyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name29-hydroxynonacosyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID166098254
Molecular FormulaC47H90O3
Molecular Weight703.23 g/mol
Exact Mass702.69
IUPAC Name29-hydroxynonacosyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C47H90O3/c1-2-3-4-5-6-7-8-9-23-26-29-32-35-38-41-44-47(49)50-46-43-40-37-34-31-28-25-22-20-18-16-14-12-10-11-13-15-17-19-21-24-27-30-33-36-39-42-45-48/h6-7,9,23,48H,2-5,8,10-22,24-46H2,1H3/b7-6-,23-9-
InChIKeyRAYRINZHYUMNGR-MNISMZOMSA-N
XLogP15.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds43
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.23
LogP ≤ 515.87
H-Bond Donors ≤ 51
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

15-hydroxypentadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097713
14-hydroxytetradecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 170564253
25-hydroxypentacosyl icos-13-enoate
CID 166097569
19-hydroxynonadecyl icos-13-enoate
CID 166097726
27-hydroxyheptacosyl icos-11-enoate
CID 170564361
19-hydroxynonadecyl (Z)-hexadec-9-enoate
CID 166097732
32-hydroxydotriacontyl icos-13-enoate
CID 166098294
4-hydroxybutyl (Z)-octadec-9-enoate
CID 6432871
13-hydroxytridecyl tetracos-15-enoate
CID 166098217
29-hydroxynonacosyl (Z)-octadec-9-enoate
CID 166098493
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521

Frequently Asked Questions

What is the IUPAC name of 29-hydroxynonacosyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 29-hydroxynonacosyl (9Z,12Z)-octadeca-9,12-dienoate (CID 166098254) is 29-hydroxynonacosyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 29-hydroxynonacosyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 29-hydroxynonacosyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO.
What is the InChIKey of 29-hydroxynonacosyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is RAYRINZHYUMNGR-MNISMZOMSA-N. The full InChI is InChI=1S/C47H90O3/c1-2-3-4-5-6-7-8-9-23-26-29-32-35-38-41-44-47(49)50-46-43-40-37-34-31-28-25-22-20-18-16-14-12-10-11-13-15-17-19-21-24-27-30-33-36-39-42-45-48/h6-7,9,23,48H,2-5,8,10-22,24-46H2,1H3/b7-6-,23-9-.
What are the key properties of 29-hydroxynonacosyl (9Z,12Z)-octadeca-9,12-dienoate?
29-hydroxynonacosyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 703.23 g/mol, XLogP of 15.87, 43 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 29-hydroxynonacosyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 166098254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).