2-[2-(octadecanoylamino)ethyl]docosanoic acid

C42H83NO3 — CID 23189077

IUPAC2-[2-(octadecanoylamino)ethyl]docosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(CCNC(=O)CCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-36-40(42(45)46)38-39-43-41(44)37-35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h40H,3-39H2,1-2H3,(H,43,44)(H,45,46)
InChIKeyJHKXSEKBHRCWAJ-UHFFFAOYSA-N
MW650.13 g/mol
LogP13.89
Rot. Bonds39

About 2-[2-(octadecanoylamino)ethyl]docosanoic acid

2-[2-(octadecanoylamino)ethyl]docosanoic acid (PubChem CID 23189077) has the molecular formula C42H83NO3 and a molecular weight of 650.13 g/mol. Its IUPAC name is 2-[2-(octadecanoylamino)ethyl]docosanoic acid.

Molecular Properties

Compound Name2-[2-(octadecanoylamino)ethyl]docosanoic acid
PubChem CID23189077
Molecular FormulaC42H83NO3
Molecular Weight650.13 g/mol
Exact Mass649.64
IUPAC Name2-[2-(octadecanoylamino)ethyl]docosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(CCNC(=O)CCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-36-40(42(45)46)38-39-43-41(44)37-35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h40H,3-39H2,1-2H3,(H,43,44)(H,45,46)
InChIKeyJHKXSEKBHRCWAJ-UHFFFAOYSA-N
XLogP13.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds39
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.13
LogP ≤ 513.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-18-(octadecanoylamino)octadecanoic acid
CID 87557567
2-[2-(octadecanoylamino)ethyl]decanediamide
CID 150830211
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625

Frequently Asked Questions

What is the IUPAC name of 2-[2-(octadecanoylamino)ethyl]docosanoic acid?
The IUPAC name of 2-[2-(octadecanoylamino)ethyl]docosanoic acid (CID 23189077) is 2-[2-(octadecanoylamino)ethyl]docosanoic acid.
What is the SMILES notation for 2-[2-(octadecanoylamino)ethyl]docosanoic acid?
The canonical SMILES for 2-[2-(octadecanoylamino)ethyl]docosanoic acid is CCCCCCCCCCCCCCCCCCCCC(CCNC(=O)CCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-[2-(octadecanoylamino)ethyl]docosanoic acid?
The InChIKey is JHKXSEKBHRCWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-36-40(42(45)46)38-39-43-41(44)37-35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h40H,3-39H2,1-2H3,(H,43,44)(H,45,46).
What are the key properties of 2-[2-(octadecanoylamino)ethyl]docosanoic acid?
2-[2-(octadecanoylamino)ethyl]docosanoic acid has a molecular weight of 650.13 g/mol, XLogP of 13.89, 39 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(octadecanoylamino)ethyl]docosanoic acid is sourced from PubChem (CID 23189077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).