(Z)-3-hydroxy-2-icosylpentatriacont-16-enoic acid

C55H108O3 — CID 138454168

IUPAC(Z)-3-hydroxy-2-icosylpentatriacont-16-enoic acid
SMILESCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C55H108O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54(56)53(55(57)58)51-49-47-45-43-41-39-37-35-22-20-18-16-14-12-10-8-6-4-2/h30-31,53-54,56H,3-29,32-52H2,1-2H3,(H,57,58)/b31-30-
InChIKeyIYNRHNGPYQLYOO-KTMFPKCZSA-N
MW817.47 g/mol
LogP19.37
Rot. Bonds51

About (Z)-3-hydroxy-2-icosylpentatriacont-16-enoic acid

(Z)-3-hydroxy-2-icosylpentatriacont-16-enoic acid (PubChem CID 138454168) has the molecular formula C55H108O3 and a molecular weight of 817.47 g/mol. Its IUPAC name is (Z)-3-hydroxy-2-icosylpentatriacont-16-enoic acid.

Molecular Properties

Compound Name(Z)-3-hydroxy-2-icosylpentatriacont-16-enoic acid
PubChem CID138454168
Molecular FormulaC55H108O3
Molecular Weight817.47 g/mol
Exact Mass816.83
IUPAC Name(Z)-3-hydroxy-2-icosylpentatriacont-16-enoic acid
SMILESCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C55H108O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54(56)53(55(57)58)51-49-47-45-43-41-39-37-35-22-20-18-16-14-12-10-8-6-4-2/h30-31,53-54,56H,3-29,32-52H2,1-2H3,(H,57,58)/b31-30-
InChIKeyIYNRHNGPYQLYOO-KTMFPKCZSA-N
XLogP19.37
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds51
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.47
LogP ≤ 519.37
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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Related Compounds

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Ebelactone A
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Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-2-icosylpentatriacont-16-enoic acid?
The IUPAC name of (Z)-3-hydroxy-2-icosylpentatriacont-16-enoic acid (CID 138454168) is (Z)-3-hydroxy-2-icosylpentatriacont-16-enoic acid.
What is the SMILES notation for (Z)-3-hydroxy-2-icosylpentatriacont-16-enoic acid?
The canonical SMILES for (Z)-3-hydroxy-2-icosylpentatriacont-16-enoic acid is CCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of (Z)-3-hydroxy-2-icosylpentatriacont-16-enoic acid?
The InChIKey is IYNRHNGPYQLYOO-KTMFPKCZSA-N. The full InChI is InChI=1S/C55H108O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54(56)53(55(57)58)51-49-47-45-43-41-39-37-35-22-20-18-16-14-12-10-8-6-4-2/h30-31,53-54,56H,3-29,32-52H2,1-2H3,(H,57,58)/b31-30-.
What are the key properties of (Z)-3-hydroxy-2-icosylpentatriacont-16-enoic acid?
(Z)-3-hydroxy-2-icosylpentatriacont-16-enoic acid has a molecular weight of 817.47 g/mol, XLogP of 19.37, 51 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-2-icosylpentatriacont-16-enoic acid is sourced from PubChem (CID 138454168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).