deuterio docosanoate

C22H44O2 — CID 175909690

IUPACdeuterio docosanoate
SMILES[2H]OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)/i/hD
InChIKeyUKMSUNONTOPOIO-DYCDLGHISA-N
MW341.60 g/mol
LogP7.89
Rot. Bonds20

About deuterio docosanoate

deuterio docosanoate (PubChem CID 175909690) has the molecular formula C22H44O2 and a molecular weight of 341.60 g/mol. Its IUPAC name is deuterio docosanoate.

Molecular Properties

Compound Namedeuterio docosanoate
PubChem CID175909690
Molecular FormulaC22H44O2
Molecular Weight341.60 g/mol
Exact Mass341.34
IUPAC Namedeuterio docosanoate
SMILES[2H]OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)/i/hD
InChIKeyUKMSUNONTOPOIO-DYCDLGHISA-N
XLogP7.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.60
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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
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

Frequently Asked Questions

What is the IUPAC name of deuterio docosanoate?
The IUPAC name of deuterio docosanoate (CID 175909690) is deuterio docosanoate.
What is the SMILES notation for deuterio docosanoate?
The canonical SMILES for deuterio docosanoate is [2H]OC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of deuterio docosanoate?
The InChIKey is UKMSUNONTOPOIO-DYCDLGHISA-N. The full InChI is InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)/i/hD.
What are the key properties of deuterio docosanoate?
deuterio docosanoate has a molecular weight of 341.60 g/mol, XLogP of 7.89, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio docosanoate is sourced from PubChem (CID 175909690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).