docosan-1-ol;icosanal;tricosan-1-ol

C65H134O3 — CID 161210257

IUPACdocosan-1-ol;icosanal;tricosan-1-ol
SMILESCCCCCCCCCCCCCCCCCCCC=O.CCCCCCCCCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C23H48O.C22H46O.C20H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h24H,2-23H2,1H3;23H,2-22H2,1H3;20H,2-19H2,1H3
InChIKeyUWDGZALHKQLYOU-UHFFFAOYSA-N
MW963.78 g/mol
LogP23.22
Rot. Bonds59

About docosan-1-ol;icosanal;tricosan-1-ol

docosan-1-ol;icosanal;tricosan-1-ol (PubChem CID 161210257) has the molecular formula C65H134O3 and a molecular weight of 963.78 g/mol. Its IUPAC name is docosan-1-ol;icosanal;tricosan-1-ol.

Molecular Properties

Compound Namedocosan-1-ol;icosanal;tricosan-1-ol
PubChem CID161210257
Molecular FormulaC65H134O3
Molecular Weight963.78 g/mol
Exact Mass963.03
IUPAC Namedocosan-1-ol;icosanal;tricosan-1-ol
SMILESCCCCCCCCCCCCCCCCCCCC=O.CCCCCCCCCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C23H48O.C22H46O.C20H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h24H,2-23H2,1H3;23H,2-22H2,1H3;20H,2-19H2,1H3
InChIKeyUWDGZALHKQLYOU-UHFFFAOYSA-N
XLogP23.22
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds59
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.78
LogP ≤ 523.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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decanal;decane
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34-hydroxytetratriacontanal
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17-hydroxyheptadecanal
CID 134210784
decanal;dihydrochloride
CID 87616227
undecanal;hydrate
CID 154984235
tetrakis(rhodium);tridecanal
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azane;octadecanal
CID 87079794
ruthenium;tridecanal
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Frequently Asked Questions

What is the IUPAC name of docosan-1-ol;icosanal;tricosan-1-ol?
The IUPAC name of docosan-1-ol;icosanal;tricosan-1-ol (CID 161210257) is docosan-1-ol;icosanal;tricosan-1-ol.
What is the SMILES notation for docosan-1-ol;icosanal;tricosan-1-ol?
The canonical SMILES for docosan-1-ol;icosanal;tricosan-1-ol is CCCCCCCCCCCCCCCCCCCC=O.CCCCCCCCCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCCCCCCCCO.
What is the InChIKey of docosan-1-ol;icosanal;tricosan-1-ol?
The InChIKey is UWDGZALHKQLYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48O.C22H46O.C20H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h24H,2-23H2,1H3;23H,2-22H2,1H3;20H,2-19H2,1H3.
What are the key properties of docosan-1-ol;icosanal;tricosan-1-ol?
docosan-1-ol;icosanal;tricosan-1-ol has a molecular weight of 963.78 g/mol, XLogP of 23.22, 59 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for docosan-1-ol;icosanal;tricosan-1-ol is sourced from PubChem (CID 161210257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).