2-[2-(3-acetamidopropanoylamino)ethyl]octadec-9-enoic acid

C25H46N2O4 — CID 54404014

IUPAC2-[2-(3-acetamidopropanoylamino)ethyl]octadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCC(CCNC(=O)CCNC(C)=O)C(=O)O
InChIInChI=1S/C25H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(25(30)31)18-20-27-24(29)19-21-26-22(2)28/h10-11,23H,3-9,12-21H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)
InChIKeyVPJXPSNZZLJFEK-UHFFFAOYSA-N
MW438.65 g/mol
LogP5.37
Rot. Bonds21

About 2-[2-(3-acetamidopropanoylamino)ethyl]octadec-9-enoic acid

2-[2-(3-acetamidopropanoylamino)ethyl]octadec-9-enoic acid (PubChem CID 54404014) has the molecular formula C25H46N2O4 and a molecular weight of 438.65 g/mol. Its IUPAC name is 2-[2-(3-acetamidopropanoylamino)ethyl]octadec-9-enoic acid.

Molecular Properties

Compound Name2-[2-(3-acetamidopropanoylamino)ethyl]octadec-9-enoic acid
PubChem CID54404014
Molecular FormulaC25H46N2O4
Molecular Weight438.65 g/mol
Exact Mass438.35
IUPAC Name2-[2-(3-acetamidopropanoylamino)ethyl]octadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCC(CCNC(=O)CCNC(C)=O)C(=O)O
InChIInChI=1S/C25H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(25(30)31)18-20-27-24(29)19-21-26-22(2)28/h10-11,23H,3-9,12-21H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)
InChIKeyVPJXPSNZZLJFEK-UHFFFAOYSA-N
XLogP5.37
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Linoleamidopropyl dimethylamine dimer dilinoleate
CID 71587460
13-n-Heptanamidotridec-8(Z)-enoic acid
CID 44235171
14-(n-Hexylamino)-14-oxotetradec-8(Z)-enoic acid
CID 44235175
Dibehenamidopropyldimethylamine dilinoleate
CID 71587570
(Z)-17-oxo-17-(propylamino)heptadec-11-enoic acid
CID 46852952
(Z)-16-(butylamino)-16-oxohexadec-11-enoic acid
CID 46853121
(Z)-16-(butanoylamino)hexadec-11-enoic acid
CID 53309110
(2R)-2-cyclohexyl-3-(cyclopent-3-ene-1-carbonylamino)propanoic acid
CID 164640817
9-Octadecenoic acid (9Z)-, compd. with (9Z)-N-[3-(dimethylamino)propyl]-9-octadecenamide (1:1)
CID 6437987
N-[3-(dimethylamino)propyl]octadec-9-enamide;octadec-9-enoic acid
CID 116849
4-((3-(Dimethylamino)propyl)amino)-2(or 3)-(hexadec-2-enyl)-4-oxobutyric acid
CID 56842762
11-[2-[9-[2-[2-(2-Aminoethylamino)ethylamino]ethylamino]-9-oxononyl]-5,6-dipentylcyclohex-2-en-1-yl]undec-9-enoic acid
CID 86022804

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-acetamidopropanoylamino)ethyl]octadec-9-enoic acid?
The IUPAC name of 2-[2-(3-acetamidopropanoylamino)ethyl]octadec-9-enoic acid (CID 54404014) is 2-[2-(3-acetamidopropanoylamino)ethyl]octadec-9-enoic acid.
What is the SMILES notation for 2-[2-(3-acetamidopropanoylamino)ethyl]octadec-9-enoic acid?
The canonical SMILES for 2-[2-(3-acetamidopropanoylamino)ethyl]octadec-9-enoic acid is CCCCCCCCC=CCCCCCCC(CCNC(=O)CCNC(C)=O)C(=O)O.
What is the InChIKey of 2-[2-(3-acetamidopropanoylamino)ethyl]octadec-9-enoic acid?
The InChIKey is VPJXPSNZZLJFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(25(30)31)18-20-27-24(29)19-21-26-22(2)28/h10-11,23H,3-9,12-21H2,1-2H3,(H,26,28)(H,27,29)(H,30,31).
What are the key properties of 2-[2-(3-acetamidopropanoylamino)ethyl]octadec-9-enoic acid?
2-[2-(3-acetamidopropanoylamino)ethyl]octadec-9-enoic acid has a molecular weight of 438.65 g/mol, XLogP of 5.37, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-acetamidopropanoylamino)ethyl]octadec-9-enoic acid is sourced from PubChem (CID 54404014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).