2-acetamidooctadec-9-enoic acid

C20H37NO3 — CID 54509135

IUPAC2-acetamidooctadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCC(NC(C)=O)C(=O)O
InChIInChI=1S/C20H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20(23)24)21-18(2)22/h10-11,19H,3-9,12-17H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyYHVZANFKGSIWRD-UHFFFAOYSA-N
MW339.52 g/mol
LogP5.22
Rot. Bonds16

About 2-acetamidooctadec-9-enoic acid

2-acetamidooctadec-9-enoic acid (PubChem CID 54509135) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is 2-acetamidooctadec-9-enoic acid.

Molecular Properties

Compound Name2-acetamidooctadec-9-enoic acid
PubChem CID54509135
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Name2-acetamidooctadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCC(NC(C)=O)C(=O)O
InChIInChI=1S/C20H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20(23)24)21-18(2)22/h10-11,19H,3-9,12-17H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyYHVZANFKGSIWRD-UHFFFAOYSA-N
XLogP5.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.52
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-acetamidooctadec-9-enoic acid?
The IUPAC name of 2-acetamidooctadec-9-enoic acid (CID 54509135) is 2-acetamidooctadec-9-enoic acid.
What is the SMILES notation for 2-acetamidooctadec-9-enoic acid?
The canonical SMILES for 2-acetamidooctadec-9-enoic acid is CCCCCCCCC=CCCCCCCC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamidooctadec-9-enoic acid?
The InChIKey is YHVZANFKGSIWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20(23)24)21-18(2)22/h10-11,19H,3-9,12-17H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-acetamidooctadec-9-enoic acid?
2-acetamidooctadec-9-enoic acid has a molecular weight of 339.52 g/mol, XLogP of 5.22, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidooctadec-9-enoic acid is sourced from PubChem (CID 54509135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).