(Z)-2-docosyl-3-hydroxyheptatriacont-16-enoic acid

C59H116O3 — CID 138454172

IUPAC(Z)-2-docosyl-3-hydroxyheptatriacont-16-enoic acid
SMILESCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C59H116O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56-58(60)57(59(61)62)55-53-51-49-47-45-43-41-39-37-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,57-58,60H,3-32,35-56H2,1-2H3,(H,61,62)/b34-33-
InChIKeyCIMAYIBOJIGRKJ-YHZPTAEISA-N
MW873.57 g/mol
LogP20.93
Rot. Bonds55

About (Z)-2-docosyl-3-hydroxyheptatriacont-16-enoic acid

(Z)-2-docosyl-3-hydroxyheptatriacont-16-enoic acid (PubChem CID 138454172) has the molecular formula C59H116O3 and a molecular weight of 873.57 g/mol. Its IUPAC name is (Z)-2-docosyl-3-hydroxyheptatriacont-16-enoic acid.

Molecular Properties

Compound Name(Z)-2-docosyl-3-hydroxyheptatriacont-16-enoic acid
PubChem CID138454172
Molecular FormulaC59H116O3
Molecular Weight873.57 g/mol
Exact Mass872.89
IUPAC Name(Z)-2-docosyl-3-hydroxyheptatriacont-16-enoic acid
SMILESCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C59H116O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56-58(60)57(59(61)62)55-53-51-49-47-45-43-41-39-37-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,57-58,60H,3-32,35-56H2,1-2H3,(H,61,62)/b34-33-
InChIKeyCIMAYIBOJIGRKJ-YHZPTAEISA-N
XLogP20.93
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds55
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.57
LogP ≤ 520.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-docosyl-3-hydroxyheptatriacont-16-enoic acid?
The IUPAC name of (Z)-2-docosyl-3-hydroxyheptatriacont-16-enoic acid (CID 138454172) is (Z)-2-docosyl-3-hydroxyheptatriacont-16-enoic acid.
What is the SMILES notation for (Z)-2-docosyl-3-hydroxyheptatriacont-16-enoic acid?
The canonical SMILES for (Z)-2-docosyl-3-hydroxyheptatriacont-16-enoic acid is CCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of (Z)-2-docosyl-3-hydroxyheptatriacont-16-enoic acid?
The InChIKey is CIMAYIBOJIGRKJ-YHZPTAEISA-N. The full InChI is InChI=1S/C59H116O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56-58(60)57(59(61)62)55-53-51-49-47-45-43-41-39-37-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,57-58,60H,3-32,35-56H2,1-2H3,(H,61,62)/b34-33-.
What are the key properties of (Z)-2-docosyl-3-hydroxyheptatriacont-16-enoic acid?
(Z)-2-docosyl-3-hydroxyheptatriacont-16-enoic acid has a molecular weight of 873.57 g/mol, XLogP of 20.93, 55 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-docosyl-3-hydroxyheptatriacont-16-enoic acid is sourced from PubChem (CID 138454172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).