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

C25H46N2O4 — CID 88507301

IUPAC(Z)-2-[2-(3-acetamidopropanoylamino)ethyl]octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCC(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)/b11-10-
InChIKeyVPJXPSNZZLJFEK-KHPPLWFESA-N
MW438.65 g/mol
LogP5.37
Rot. Bonds21

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

(Z)-2-[2-(3-acetamidopropanoylamino)ethyl]octadec-9-enoic acid (PubChem CID 88507301) has the molecular formula C25H46N2O4 and a molecular weight of 438.65 g/mol. Its IUPAC name is (Z)-2-[2-(3-acetamidopropanoylamino)ethyl]octadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-2-[2-(3-acetamidopropanoylamino)ethyl]octadec-9-enoic acid
PubChem CID88507301
Molecular FormulaC25H46N2O4
Molecular Weight438.65 g/mol
Exact Mass438.35
IUPAC Name(Z)-2-[2-(3-acetamidopropanoylamino)ethyl]octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCC(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)/b11-10-
InChIKeyVPJXPSNZZLJFEK-KHPPLWFESA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[2-(3-acetamidopropanoylamino)ethyl]octadec-9-enoic acid?
The IUPAC name of (Z)-2-[2-(3-acetamidopropanoylamino)ethyl]octadec-9-enoic acid (CID 88507301) is (Z)-2-[2-(3-acetamidopropanoylamino)ethyl]octadec-9-enoic acid.
What is the SMILES notation for (Z)-2-[2-(3-acetamidopropanoylamino)ethyl]octadec-9-enoic acid?
The canonical SMILES for (Z)-2-[2-(3-acetamidopropanoylamino)ethyl]octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCC(CCNC(=O)CCNC(C)=O)C(=O)O.
What is the InChIKey of (Z)-2-[2-(3-acetamidopropanoylamino)ethyl]octadec-9-enoic acid?
The InChIKey is VPJXPSNZZLJFEK-KHPPLWFESA-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)/b11-10-.
What are the key properties of (Z)-2-[2-(3-acetamidopropanoylamino)ethyl]octadec-9-enoic acid?
(Z)-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 (Z)-2-[2-(3-acetamidopropanoylamino)ethyl]octadec-9-enoic acid is sourced from PubChem (CID 88507301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).