tetratetracontan-22-ol

C44H90O — CID 91434437

IUPACtetratetracontan-22-ol
SMILESCCCCCCCCCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H90O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-44(45)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h44-45H,3-43H2,1-2H3
InChIKeyJYJWZXPAOPXFLR-UHFFFAOYSA-N
MW635.20 g/mol
LogP16.38
Rot. Bonds41

About tetratetracontan-22-ol

tetratetracontan-22-ol (PubChem CID 91434437) has the molecular formula C44H90O and a molecular weight of 635.20 g/mol. Its IUPAC name is tetratetracontan-22-ol.

Molecular Properties

Compound Nametetratetracontan-22-ol
PubChem CID91434437
Molecular FormulaC44H90O
Molecular Weight635.20 g/mol
Exact Mass634.70
IUPAC Nametetratetracontan-22-ol
SMILESCCCCCCCCCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H90O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-44(45)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h44-45H,3-43H2,1-2H3
InChIKeyJYJWZXPAOPXFLR-UHFFFAOYSA-N
XLogP16.38
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds41
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.20
LogP ≤ 516.38
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

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
icosane-5,11-diol
CID 170722582
(5S)-octadecan-5-ol
CID 98231191
tritetracontan-5-ol
CID 162898528
octadecane-8,11-diol
CID 101412726
icosane-5,10-diol
CID 170722579

Frequently Asked Questions

What is the IUPAC name of tetratetracontan-22-ol?
The IUPAC name of tetratetracontan-22-ol (CID 91434437) is tetratetracontan-22-ol.
What is the SMILES notation for tetratetracontan-22-ol?
The canonical SMILES for tetratetracontan-22-ol is CCCCCCCCCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of tetratetracontan-22-ol?
The InChIKey is JYJWZXPAOPXFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H90O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-44(45)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h44-45H,3-43H2,1-2H3.
What are the key properties of tetratetracontan-22-ol?
tetratetracontan-22-ol has a molecular weight of 635.20 g/mol, XLogP of 16.38, 41 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tetratetracontan-22-ol is sourced from PubChem (CID 91434437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).