octacosan-4-ol

C28H58O — CID 54117167

IUPACoctacosan-4-ol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(O)CCC
InChIInChI=1S/C28H58O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-28(29)26-4-2/h28-29H,3-27H2,1-2H3
InChIKeyNLCYPSDJSMBAMU-UHFFFAOYSA-N
MW410.77 g/mol
LogP10.14
Rot. Bonds25

About octacosan-4-ol

octacosan-4-ol (PubChem CID 54117167) has the molecular formula C28H58O and a molecular weight of 410.77 g/mol. Its IUPAC name is octacosan-4-ol.

Molecular Properties

Compound Nameoctacosan-4-ol
PubChem CID54117167
Molecular FormulaC28H58O
Molecular Weight410.77 g/mol
Exact Mass410.45
IUPAC Nameoctacosan-4-ol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(O)CCC
InChIInChI=1S/C28H58O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-28(29)26-4-2/h28-29H,3-27H2,1-2H3
InChIKeyNLCYPSDJSMBAMU-UHFFFAOYSA-N
XLogP10.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.77
LogP ≤ 510.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4S)-nonadecan-4-ol
CID 89325355
icosan-9-ol
CID 11983377
(7R)-hexatriacontan-7-ol
CID 88529159
nonacosane-7,20-diol
CID 174949468
tetracosan-6-ol
CID 154265400
icosan-6-ol
CID 19931277
hexatriacontan-17-ol
CID 3020851
octacosan-10-ol
CID 22568705
tetratetracontan-22-ol
CID 91434437
tritetracontan-5-ol
CID 162898528
icosane-5,11-diol
CID 170722582
(5S)-octadecan-5-ol
CID 98231191

Frequently Asked Questions

What is the IUPAC name of octacosan-4-ol?
The IUPAC name of octacosan-4-ol (CID 54117167) is octacosan-4-ol.
What is the SMILES notation for octacosan-4-ol?
The canonical SMILES for octacosan-4-ol is CCCCCCCCCCCCCCCCCCCCCCCCC(O)CCC.
What is the InChIKey of octacosan-4-ol?
The InChIKey is NLCYPSDJSMBAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-28(29)26-4-2/h28-29H,3-27H2,1-2H3.
What are the key properties of octacosan-4-ol?
octacosan-4-ol has a molecular weight of 410.77 g/mol, XLogP of 10.14, 25 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octacosan-4-ol is sourced from PubChem (CID 54117167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).