henicosane;tricosanoic acid

C44H90O2 — CID 175935357

IUPAChenicosane;tricosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C23H46O2.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;1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h2-22H2,1H3,(H,24,25);3-21H2,1-2H3
InChIKeyLDHVUOJNJSZAAA-UHFFFAOYSA-N
MW651.20 g/mol
LogP16.72
Rot. Bonds39

About henicosane;tricosanoic acid

henicosane;tricosanoic acid (PubChem CID 175935357) has the molecular formula C44H90O2 and a molecular weight of 651.20 g/mol. Its IUPAC name is henicosane;tricosanoic acid.

Molecular Properties

Compound Namehenicosane;tricosanoic acid
PubChem CID175935357
Molecular FormulaC44H90O2
Molecular Weight651.20 g/mol
Exact Mass650.69
IUPAC Namehenicosane;tricosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C23H46O2.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;1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h2-22H2,1H3,(H,24,25);3-21H2,1-2H3
InChIKeyLDHVUOJNJSZAAA-UHFFFAOYSA-N
XLogP16.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds39
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.20
LogP ≤ 516.72
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;tetracontanoic acid
CID 175935348
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;tricosanoic acid?
The IUPAC name of henicosane;tricosanoic acid (CID 175935357) is henicosane;tricosanoic acid.
What is the SMILES notation for henicosane;tricosanoic acid?
The canonical SMILES for henicosane;tricosanoic acid is CCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of henicosane;tricosanoic acid?
The InChIKey is LDHVUOJNJSZAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O2.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;1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h2-22H2,1H3,(H,24,25);3-21H2,1-2H3.
What are the key properties of henicosane;tricosanoic acid?
henicosane;tricosanoic acid has a molecular weight of 651.20 g/mol, XLogP of 16.72, 39 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for henicosane;tricosanoic acid is sourced from PubChem (CID 175935357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).