docosanoic acid;2-methyloxirane

C47H94O5 — CID 159912767

IUPACdocosanoic acid;2-methyloxirane
SMILESCC1CO1.CCCCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/2C22H44O2.C3H6O/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-3-2-4-3/h2*2-21H2,1H3,(H,23,24);3H,2H2,1H3
InChIKeyNXJSTDYAKFLOOI-UHFFFAOYSA-N
MW739.26 g/mol
LogP16.19
Rot. Bonds40

About docosanoic acid;2-methyloxirane

docosanoic acid;2-methyloxirane (PubChem CID 159912767) has the molecular formula C47H94O5 and a molecular weight of 739.26 g/mol. Its IUPAC name is docosanoic acid;2-methyloxirane.

Molecular Properties

Compound Namedocosanoic acid;2-methyloxirane
PubChem CID159912767
Molecular FormulaC47H94O5
Molecular Weight739.26 g/mol
Exact Mass738.71
IUPAC Namedocosanoic acid;2-methyloxirane
SMILESCC1CO1.CCCCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/2C22H44O2.C3H6O/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-3-2-4-3/h2*2-21H2,1H3,(H,23,24);3H,2H2,1H3
InChIKeyNXJSTDYAKFLOOI-UHFFFAOYSA-N
XLogP16.19
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.26
LogP ≤ 516.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dodecanoic acid;2-methyloxirane;oxirane
CID 6453615
butanoic acid;2-methyloxirane
CID 159918705
henicosane;tetracontanoic acid
CID 175935348
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
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

Frequently Asked Questions

What is the IUPAC name of docosanoic acid;2-methyloxirane?
The IUPAC name of docosanoic acid;2-methyloxirane (CID 159912767) is docosanoic acid;2-methyloxirane.
What is the SMILES notation for docosanoic acid;2-methyloxirane?
The canonical SMILES for docosanoic acid;2-methyloxirane is CC1CO1.CCCCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of docosanoic acid;2-methyloxirane?
The InChIKey is NXJSTDYAKFLOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H44O2.C3H6O/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-3-2-4-3/h2*2-21H2,1H3,(H,23,24);3H,2H2,1H3.
What are the key properties of docosanoic acid;2-methyloxirane?
docosanoic acid;2-methyloxirane has a molecular weight of 739.26 g/mol, XLogP of 16.19, 40 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for docosanoic acid;2-methyloxirane is sourced from PubChem (CID 159912767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).