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

C57H112O3 — CID 138454169

IUPAC(Z)-3-hydroxy-2-icosylheptatriacont-16-enoic acid
SMILESCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C57H112O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56(58)55(57(59)60)53-51-49-47-45-43-41-39-37-22-20-18-16-14-12-10-8-6-4-2/h32-33,55-56,58H,3-31,34-54H2,1-2H3,(H,59,60)/b33-32-
InChIKeyXFRBJGNYNFTDGZ-KARKAFJISA-N
MW845.52 g/mol
LogP20.15
Rot. Bonds53

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

(Z)-3-hydroxy-2-icosylheptatriacont-16-enoic acid (PubChem CID 138454169) has the molecular formula C57H112O3 and a molecular weight of 845.52 g/mol. Its IUPAC name is (Z)-3-hydroxy-2-icosylheptatriacont-16-enoic acid.

Molecular Properties

Compound Name(Z)-3-hydroxy-2-icosylheptatriacont-16-enoic acid
PubChem CID138454169
Molecular FormulaC57H112O3
Molecular Weight845.52 g/mol
Exact Mass844.86
IUPAC Name(Z)-3-hydroxy-2-icosylheptatriacont-16-enoic acid
SMILESCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C57H112O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56(58)55(57(59)60)53-51-49-47-45-43-41-39-37-22-20-18-16-14-12-10-8-6-4-2/h32-33,55-56,58H,3-31,34-54H2,1-2H3,(H,59,60)/b33-32-
InChIKeyXFRBJGNYNFTDGZ-KARKAFJISA-N
XLogP20.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds53
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.52
LogP ≤ 520.15
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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AL072
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8-Acetyl-12-hydroxy-(E)-10-heptadecenoic acid
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(7R,8S,10S,11Z,13S,14R,15S,17S,20R)-8,10,14-trihydroxy-20-[(2R,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-2-yl]-7,13,15,17-tetramethyl-1-oxacycloicos-11-en-2-one
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Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-2-icosylheptatriacont-16-enoic acid?
The IUPAC name of (Z)-3-hydroxy-2-icosylheptatriacont-16-enoic acid (CID 138454169) is (Z)-3-hydroxy-2-icosylheptatriacont-16-enoic acid.
What is the SMILES notation for (Z)-3-hydroxy-2-icosylheptatriacont-16-enoic acid?
The canonical SMILES for (Z)-3-hydroxy-2-icosylheptatriacont-16-enoic acid is CCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of (Z)-3-hydroxy-2-icosylheptatriacont-16-enoic acid?
The InChIKey is XFRBJGNYNFTDGZ-KARKAFJISA-N. The full InChI is InChI=1S/C57H112O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56(58)55(57(59)60)53-51-49-47-45-43-41-39-37-22-20-18-16-14-12-10-8-6-4-2/h32-33,55-56,58H,3-31,34-54H2,1-2H3,(H,59,60)/b33-32-.
What are the key properties of (Z)-3-hydroxy-2-icosylheptatriacont-16-enoic acid?
(Z)-3-hydroxy-2-icosylheptatriacont-16-enoic acid has a molecular weight of 845.52 g/mol, XLogP of 20.15, 53 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-2-icosylheptatriacont-16-enoic acid is sourced from PubChem (CID 138454169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).