tritetracontan-5-ol

C43H88O — CID 162898528

IUPACtritetracontan-5-ol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CCCC
InChIInChI=1S/C43H88O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-43(44)41-6-4-2/h43-44H,3-42H2,1-2H3
InChIKeyGKRGWTUKFVWZMR-UHFFFAOYSA-N
MW621.18 g/mol
LogP15.99
Rot. Bonds40

About tritetracontan-5-ol

tritetracontan-5-ol (PubChem CID 162898528) has the molecular formula C43H88O and a molecular weight of 621.18 g/mol. Its IUPAC name is tritetracontan-5-ol.

Molecular Properties

Compound Nametritetracontan-5-ol
PubChem CID162898528
Molecular FormulaC43H88O
Molecular Weight621.18 g/mol
Exact Mass620.68
IUPAC Nametritetracontan-5-ol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CCCC
InChIInChI=1S/C43H88O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-43(44)41-6-4-2/h43-44H,3-42H2,1-2H3
InChIKeyGKRGWTUKFVWZMR-UHFFFAOYSA-N
XLogP15.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds40
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.18
LogP ≤ 515.99
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

icosane-5,11-diol
CID 170722582
(5S)-octadecan-5-ol
CID 98231191
icosane-5,10-diol
CID 170722579
nonacosane-7,20-diol
CID 174949468
(7R)-hexatriacontan-7-ol
CID 88529159
icosan-9-ol
CID 11983377
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
octadecane-8,11-diol
CID 101412726

Frequently Asked Questions

What is the IUPAC name of tritetracontan-5-ol?
The IUPAC name of tritetracontan-5-ol (CID 162898528) is tritetracontan-5-ol.
What is the SMILES notation for tritetracontan-5-ol?
The canonical SMILES for tritetracontan-5-ol is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CCCC.
What is the InChIKey of tritetracontan-5-ol?
The InChIKey is GKRGWTUKFVWZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H88O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-43(44)41-6-4-2/h43-44H,3-42H2,1-2H3.
What are the key properties of tritetracontan-5-ol?
tritetracontan-5-ol has a molecular weight of 621.18 g/mol, XLogP of 15.99, 40 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tritetracontan-5-ol is sourced from PubChem (CID 162898528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).