2-ethyl-18-(octadecanoylamino)octadecanoic acid

C38H75NO3 — CID 87557567

IUPAC2-ethyl-18-(octadecanoylamino)octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCCCCCCCCCCCCCCC(CC)C(=O)O
InChIInChI=1S/C38H75NO3/c1-3-5-6-7-8-9-10-11-12-16-19-22-25-28-31-34-37(40)39-35-32-29-26-23-20-17-14-13-15-18-21-24-27-30-33-36(4-2)38(41)42/h36H,3-35H2,1-2H3,(H,39,40)(H,41,42)
InChIKeyNYNMLILQQQOYLR-UHFFFAOYSA-N
MW594.02 g/mol
LogP12.33
Rot. Bonds35

About 2-ethyl-18-(octadecanoylamino)octadecanoic acid

2-ethyl-18-(octadecanoylamino)octadecanoic acid (PubChem CID 87557567) has the molecular formula C38H75NO3 and a molecular weight of 594.02 g/mol. Its IUPAC name is 2-ethyl-18-(octadecanoylamino)octadecanoic acid.

Molecular Properties

Compound Name2-ethyl-18-(octadecanoylamino)octadecanoic acid
PubChem CID87557567
Molecular FormulaC38H75NO3
Molecular Weight594.02 g/mol
Exact Mass593.57
IUPAC Name2-ethyl-18-(octadecanoylamino)octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCCCCCCCCCCCCCCC(CC)C(=O)O
InChIInChI=1S/C38H75NO3/c1-3-5-6-7-8-9-10-11-12-16-19-22-25-28-31-34-37(40)39-35-32-29-26-23-20-17-14-13-15-18-21-24-27-30-33-36(4-2)38(41)42/h36H,3-35H2,1-2H3,(H,39,40)(H,41,42)
InChIKeyNYNMLILQQQOYLR-UHFFFAOYSA-N
XLogP12.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.02
LogP ≤ 512.33
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-[2-(octadecanoylamino)ethyl]docosanoic acid
CID 23189077
(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
2-ethyloctanoic acid;hexakis(hexane)
CID 173225823
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558
N-nonyltridecanamide
CID 154228217

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-18-(octadecanoylamino)octadecanoic acid?
The IUPAC name of 2-ethyl-18-(octadecanoylamino)octadecanoic acid (CID 87557567) is 2-ethyl-18-(octadecanoylamino)octadecanoic acid.
What is the SMILES notation for 2-ethyl-18-(octadecanoylamino)octadecanoic acid?
The canonical SMILES for 2-ethyl-18-(octadecanoylamino)octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)NCCCCCCCCCCCCCCCCC(CC)C(=O)O.
What is the InChIKey of 2-ethyl-18-(octadecanoylamino)octadecanoic acid?
The InChIKey is NYNMLILQQQOYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H75NO3/c1-3-5-6-7-8-9-10-11-12-16-19-22-25-28-31-34-37(40)39-35-32-29-26-23-20-17-14-13-15-18-21-24-27-30-33-36(4-2)38(41)42/h36H,3-35H2,1-2H3,(H,39,40)(H,41,42).
What are the key properties of 2-ethyl-18-(octadecanoylamino)octadecanoic acid?
2-ethyl-18-(octadecanoylamino)octadecanoic acid has a molecular weight of 594.02 g/mol, XLogP of 12.33, 35 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-18-(octadecanoylamino)octadecanoic acid is sourced from PubChem (CID 87557567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).