henicosane;tetracontanoic acid

C61H124O2 — CID 175935348

IUPAChenicosane;tetracontanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C40H80O2.C21H44/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40(41)42;1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h2-39H2,1H3,(H,41,42);3-21H2,1-2H3
InChIKeyPIYFISMAKAILTR-UHFFFAOYSA-N
MW889.66 g/mol
LogP23.35
Rot. Bonds56

About henicosane;tetracontanoic acid

henicosane;tetracontanoic acid (PubChem CID 175935348) has the molecular formula C61H124O2 and a molecular weight of 889.66 g/mol. Its IUPAC name is henicosane;tetracontanoic acid.

Molecular Properties

Compound Namehenicosane;tetracontanoic acid
PubChem CID175935348
Molecular FormulaC61H124O2
Molecular Weight889.66 g/mol
Exact Mass888.96
IUPAC Namehenicosane;tetracontanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C40H80O2.C21H44/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40(41)42;1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h2-39H2,1H3,(H,41,42);3-21H2,1-2H3
InChIKeyPIYFISMAKAILTR-UHFFFAOYSA-N
XLogP23.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds56
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.66
LogP ≤ 523.35
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

bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
dodecanoic acid
CID 158187269
CID 131882435
CID 131882435

Frequently Asked Questions

What is the IUPAC name of henicosane;tetracontanoic acid?
The IUPAC name of henicosane;tetracontanoic acid (CID 175935348) is henicosane;tetracontanoic acid.
What is the SMILES notation for henicosane;tetracontanoic acid?
The canonical SMILES for henicosane;tetracontanoic acid is CCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of henicosane;tetracontanoic acid?
The InChIKey is PIYFISMAKAILTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80O2.C21H44/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40(41)42;1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h2-39H2,1H3,(H,41,42);3-21H2,1-2H3.
What are the key properties of henicosane;tetracontanoic acid?
henicosane;tetracontanoic acid has a molecular weight of 889.66 g/mol, XLogP of 23.35, 56 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for henicosane;tetracontanoic acid is sourced from PubChem (CID 175935348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).